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Journal Articles

The Hydrogen-bond network in sodium chloride tridecahydrate; Analogy with ice VI

Yamashita, Keishiro*; Nakayama, Kazuya*; Komatsu, Kazuki*; Ohara, Takashi; Munakata, Koji*; Hattori, Takanori; Sano, Asami; Kagi, Hiroyuki*

Acta Crystallographica Section B; Structural Science, Crystal Engineering and Materials (Internet), 79(5), p.414 - 426, 2023/10

The structure of a recently-found hyperhydrated form of sodium chloride, NaCl$$cdot$$ 13H(D)$$_{2}$$O, has been determined by ${it in situ}$ single-crystal neutron diffraction at 1.7 GPa and 298 K. It has large hydrogen-bond networks and some water molecules have distorted bonding features such as bifurcated hydrogen bonds and five-coordinated water molecules. The hydrogen-bond network has similarities to ice VI in terms of network topology and disordered hydrogen bonds. Assuming the equivalence of network components connected by pseudo symmetries, the overall network structure of this hydrate can be expressed by breaking it down into smaller structural units which correspond to the ice VI network structure. This hydrogen-bond network contains orientational disorder of water molecules in contrast to the known salt hydrates. Here, we present an example for further insights into a hydrogen-bond network containing ionic species.

Journal Articles

Deuterium content and site occupancy in iron sulfide at high pressure and temperature determined using in situ neutron diffraction measurements

Abeykoon, S.*; Howard, C.*; Dominijanni, S.*; Eberhard, L.*; Kurnosov, A.*; Frost, D. J.*; Boffa Ballaran, T.*; Terasaki, Hidenori*; Sakamaki, Tatsuya*; Suzuki, Akio*; et al.

Journal of Geophysical Research; Solid Earth, 128(9), p.e2023JB026710_1 - e2023JB026710_17, 2023/09

Small amounts of iron sulphide minerals are found in most rocks from the Earth's mantle and as inclusions trapped in natural diamonds. Hydrogen may dissolve into iron sulphide minerals under high pressures and temperature, but is most likely lost once pressure and temperature are removed. In this study, we determined deuterium contents in iron sulphide, held under high pressure and temperature conditions, using neutron diffraction measurements with 6-ram multi-anvil press at PLANET, J-PARC. Deuterium contents in iron sulphide were measured at high-P, up to 11.4 GPa and high-T to 1300 K in in situ neutron diffraction experiments. The total deuterium content increases with both P and T. The results are used to estimate hydrogen contents of iron sulphide minerals in the deep continental lithospheric mantle, which are found to be in the range 1700-2700 ppm. This corresponds to approximately 2-3 ppm of hydrogen in the bulk mantle.

Journal Articles

Hydrogen occupation and hydrogen-induced volume expansion in Fe$$_{0.9}$$Ni$$_{0.1}$$D$$_x$$ at high $$P-T$$ conditions

Shito, Chikara*; Kagi, Hiroyuki*; Kakizawa, Sho*; Aoki, Katsutoshi*; Komatsu, Kazuki*; Iizuka, Riko*; Abe, Jun*; Saito, Hiroyuki*; Sano, Asami; Hattori, Takanori

American Mineralogist, 108(4), p.659 - 666, 2023/04

 Times Cited Count:0 Percentile:72.32(Geochemistry & Geophysics)

The phase relation and crystal structure of Fe$$_{0.9}$$Ni$$_{0.1}$$H$$_x$$ (D$$_x$$) at high pressures and temperatures up to 12 GPa and 1000 K were clarified by in-situ X-ray and neutron diffraction measurements. Under $$P-T$$ conditions of the present study, no deuterium atoms occupied tetragonal ($$T$$) sites of face-centered cubic (fcc) Fe$$_{0.9}$$Ni$$_{0.1}$$D$$_x$$ unlike fcc FeH$$_x$$(D$$_x$$). The deuterium-induced volume expansion per deuterium $$v_mathrm{D}$$ was determined as 2.45(4) $AA$^3$$ and 3.31(6) $AA$^3$$ for fcc and hcp phases, respectively, which were significantly larger than the corresponding values for FeD$$_x$$. The $$v_mathrm{D}$$ value slightly increased with increasing temperature. This study suggests that only 10% of nickel in iron drastically changes the behaviors of hydrogen in metal. Assuming that $$v_mathrm{D}$$ is constant regardless of pressure, the maximum hydrogen content in the Earth's inner core is estimated to be one to two times the amount of hydrogen in the oceans.

Journal Articles

Hydrogen vibration excitations of ZrH$$_{1.8}$$ and TiH$$_{1.84}$$ up to 21 GPa by incoherent inelastic neutron scattering

Hattori, Takanori; Nakamura, Mitsutaka; Iida, Kazuki*; Machida, Akihiko*; Sano, Asami; Machida, Shinichi*; Arima, Hiroshi*; Oshita, Hidetoshi*; Honda, Takashi*; Ikeda, Kazutaka*; et al.

Physical Review B, 106(13), p.134309_1 - 134309_9, 2022/10

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

Hydrogen vibration excitations of fluorite-type ZrH$$_{1.8}$$ and TiH$$_{1.84}$$ were investigated up to 21 GPa and 4 GPa, respectively, by incoherent inelastic neutron scattering experiments. The first excitation energies increased with pressure, as described by the equations $$E_1$$(meV) = 141.4(2) + 1.02(2)$$P$$(GPa) and $$E_1$$(meV) = 149.4(1) + 1.21(8)$$P$$(GPa) for ZrH$$_{1.8}$$ and TiH$$_{1.84}$$, respectively. Coupling with pressure dependence of lattice parameters, the relations between metal-hydrogen distance ($$d_{M-H}$$) and $$E_1$$ are found to be well described by the equations $$E_1$$(meV) = 1.62(9)$$times$$ 10$$^3$$ $$d_{M-H}^{-3.31(8)}$$($AA) and $E_1$$(meV) = 1.47(21)$$times$$ 10$$^3$$ $$d_{M-H}^{-3.5(2)}$$(AA), respectively. The slopes of these curves are much steep compared to the previously reported trend in various fluorite-type metal hydrides at ambient pressure. The hydrogen wave function spreading showed that the local potential field for a hydrogen atom shrinks more intensively than the tetrahedral site. These behavior is likely caused by the rigid metal ion core and the resulting confinement of the hydrogen atom in the narrower potential field at high pressures.

Journal Articles

Application of analysis for assembly of integrated components to steel member connections for seismic safety assessment of plant structure, 2; Plastic analysis

Nishida, Akemi; Murakami, Takahiro*; Satoda, Akira*; Asano, Yuya*; Guo, Z. H.*; Oshima, Masami*; Matsukawa, Keisuke*; Nakajima, Norihiro

Transactions of 26th International Conference on Structural Mechanics in Reactor Technology (SMiRT-26) (Internet), 10 Pages, 2022/07

no abstracts in English

Journal Articles

Crystalline fully carboxylated polyacetylene obtained under high pressure as a Li-ion battery anode material

Wang, X.*; Tang, X.*; Zhang, P.*; Wang, Y.*; Gao, D.*; Liu, J.*; Hui, K.*; Wang, Y.*; Dong, X.*; Hattori, Takanori; et al.

Journal of Physical Chemistry Letters (Internet), 12(50), p.12055 - 12061, 2021/12

 Times Cited Count:5 Percentile:48.4(Chemistry, Physical)

Substituted polyacetylene is expected to improve the chemical stability, physical properties, and additional functions of the polyacetylene backbones, but its diversity is very limited. Here, by applying external pressure on solid acetylenedicarboxylic acid, we report the first crystalline poly-dicarboxylacetylene with every carbon on the trans-polyacetylene backbone bonded to a carboxyl group, which is very hard to synthesize by traditional methods. This unique structure combines the extremely high content of carbonyl groups and high conductivity of a polyacetylene backbone, which exhibits a high specific capacity and excellent cycling/rate performance as a Li-ion battery (LIB) anode. We present a completely functionalized crystalline polyacetylene and provide a high-pressure solution for the synthesis of polymeric LIB materials and other polymeric materials with a high content of active groups.

Journal Articles

Behavior of light elements in iron-silicate-water-sulfur system during early Earth's evolution

Iizuka, Riko*; Goto, Hirotada*; Shito, Chikara*; Fukuyama, Ko*; Mori, Yuichiro*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Kagi, Hiroyuki*

Scientific Reports (Internet), 11(1), p.12632_1 - 12632_10, 2021/06

 Times Cited Count:2 Percentile:34.95(Multidisciplinary Sciences)

The Earth's core consist of Fe-Ni alloy with some light elements (H, C, O, Si, S etc.). Hydrogen (H) is the most abundant element in the universe and one of the promising candidates. In this study, we have investigated the effects of sulfur(S) on hydrogenation of iron-hydrous silicate system containing saturated water in the ideal composition of the primitive Earth. We observed a series of phase transitions of Fe, dehydration of the hydrous mineral, and formation of olivine and enstatite with increasing temperature. The FeS formed as the coexisting phase of Fe under high-pressure and temperature condition, but its unit cell volume did not increase, suggesting that FeS is hardly hydrogenated. Recovered samples exhibited that H and S can be incorporated into solid Fe, which lowers the melting temperature as Fe(H$$_{x}$$)-FeS system. No detection of other light elements (C, O, Si) in solid Fe suggests that they dissolve into molten iron hydride and/or FeS in the later process of Earth's core-mantle differentiation.

Journal Articles

Crystal structure of nesquehonite, MgCO$$_{3}$$ $$cdot$$ 3H(D)$$_{2}$$O by neutron diffraction and effect of pH on structural formulas of nesquehonite

Yamamoto, Genichiro*; Kyono, Atsushi*; Abe, Jun*; Sano, Asami; Hattori, Takanori

Journal of Mineralogical and Petrological Sciences, 116(2), p.96 - 103, 2021/04

 Times Cited Count:3 Percentile:34.11(Mineralogy)

Neutron diffraction, Raman spectroscopy, and thermal analysis were performed to investigate the composition, structure, and formation conditions of the magnesium carbonate hydrate nesquehonite. The time-of-flight neutron diffraction revealed the crystal structure of the monoclinic space group $$P$$2$$_{1}/n$$ with lattice parameters of $$a$$=7.72100(12)$AA, $b$$=5.37518(7)$AA, $c$$=12.1430(3)$AA, $beta$$=90.165(4)$$^circ$$, in which two deuterium atoms are coordinated to the O1, O2, and O6 atoms to form water molecules. The three water molecules in the structure suggests the structural formula of the nesquehonite should be MgCO$$_{3}$$ $$cdot$$ 3H$$_{2}$$O rather than Mg(HCO$$_{3}$$)(OH) $$cdot $$2H$$_{2}$$O.

Journal Articles

High-pressure and high-temperature neutron-diffraction experiments using Kawai-type multi-anvil assemblies

Sano, Asami; Kakizawa, Sho*; Shito, Chikara*; Hattori, Takanori; Machida, Shinichi*; Abe, Jun*; Funakoshi, Kenichi*; Kagi, Hiroyuki*

High Pressure Research, 41(1), p.65 - 74, 2021/03

 Times Cited Count:2 Percentile:32.46(Physics, Multidisciplinary)

We applied Kawai-type multi-anvil assemblies (MA6-8) for time-of-flight neutron-diffraction experiments to achieve high pressures and high temperatures simultaneously. To achieve sufficient signal intensities, the angular access to the sample was enlarged using slits and tapers on the first-stage anvils. Using SiC-binder sintered diamond for the second-stage anvils that transmits neutrons, sufficient signal intensities were achieved at a high-pressure of $$sim$$23.1 GPa. A high-temperature experiment was also conducted at 16.2 GPa and 973 K, validating the use of tungsten carbide for the second-stage anvils. The present study reveals the capability of the MA6-8 cells in neutron-diffraction experiments to attain pressures and temperatures beyond the limits of the conventional MA6-6 cells used in the high-pressure neutron diffractometer PLANET at the MLF, J-PARC.

Journal Articles

Observation of dihydrogen bonds in high-pressure phases of ammonia borane by X-ray and neutron diffraction measurements

Nakano, Satoshi*; Sano, Asami; Hattori, Takanori; Machida, Shinichi*; Komatsu, Kazuki*; Fujihisa, Hiroshi*; Yamawaki, Hiroshi*; Goto, Yoshito*; Kikegawa, Takumi*

Inorganic Chemistry, 60(5), p.3065 - 3073, 2021/03

 Times Cited Count:8 Percentile:72.7(Chemistry, Inorganic & Nuclear)

X-ray and neutron diffraction analyses of ammonia borane were conducted at ambient and high pressures. The H-H distance in dihydrogen bonds was shorter than twice the van der Waals radius (2.4 ${AA}$). The half of the dihydrogen bonds were broken on phase transition from AP to the first high pressure phase (HP1) at approximately 1.2 GPa as revealed by an increase in the H-H distances. On further pressure increase, all of the H-H distances became shorter than 2.4 ${AA}$ again, implying the pressure-induced reformation of the dihydrogen bonds. Furthermore, the HP1 transformed to the second one with the structure of $$P2_1$$ (Z = 2) at about 11 GPa. In this phase transition, the inclination of the molecule axis became larger and the number of types of dihydrogen bonds increased from 6 to 11. Just before the third transition at 18.9 GPa, the shortest dihydrogen bond decreased to 1.65 ${AA}$. The present study experimentally first confirmed the breakage and reformation of the dihydrogen bonds by the structural change under pressure.

Journal Articles

Origin of magnetovolume effect in a cobaltite

Miao, P.*; Tan, Z.*; Lee, S. H.*; Ishikawa, Yoshihisa*; Torii, Shuki*; Yonemura, Masao*; Koda, Akihiro*; Komatsu, Kazuki*; Machida, Shinichi*; Sano, Asami; et al.

Physical Review B, 103(9), p.094302_1 - 094302_18, 2021/03

 Times Cited Count:1 Percentile:19.61(Materials Science, Multidisciplinary)

The layered perovskite PrBaCo$$_{2}$$O$$_{5.5}$$ demonstrates a strong negative thermal expansion (NTE) which holds potential for being fabricated into composites with zero thermal expansion. The NTE was found to be intimately associated with the spontaneous magnetic ordering, known as magneto-volume effect (MVE). Here we report with compelling evidences that the continuous-like MVE in PrBaCo$$_{2}$$O$$_{5.5}$$ is intrinsically of discontinuous character, originating from an magnetoelectric transition from an antiferromagnetic insulating large-volume (AFILV) phase to a ferromagnetic less-insulating small-volume (FLISV) phase. Furthermore, the magnetoelectric effect (ME) shows high sensitivity to multiple external stimuli such as temperature, carrier doping, hydrostatic pressure, magnetic field etc. In contrast to the well-known ME such as colossal magnetoresistance and multi-ferroic effect which involve symmetry breaking of crystal structure, the ME in the cobaltite is purely isostructural. Our discovery provides a new path way to realizing the ME as well as the NTE, which may find applications in new techniques.

Journal Articles

Suppressed lattice disorder for large emission enhancement and structural robustness in hybrid lead iodide perovskite discovered by high-pressure isotope effect

Kong, L.*; Gong, J.*; Hu, Q.*; Capitani, F.*; Celeste, A.*; Hattori, Takanori; Sano, Asami; Li, N.*; Yang, W.*; Liu, G.*; et al.

Advanced Functional Materials, 31(9), p.2009131_1 - 2009131_12, 2021/02

 Times Cited Count:21 Percentile:81.63(Chemistry, Multidisciplinary)

The soft nature of organic-inorganic halide perovskites renders their lattice particularly tunable to external stimuli such as pressure, undoubtedly offering an effective way to modify their structure for extraordinary optoelectronic properties. However, these soft materials meanwhile feature a general characteristic that even a very mild pressure will lead to detrimental lattice distortion and weaken the critical light-matter interaction, thereby triggering the performance degradation. Here, using the methylammonium lead iodide as a representative exploratory platform, we observed the pressure-driven lattice disorder can be significantly suppressed via hydrogen isotope effect, which is crucial for better optical and mechanical properties previously unattainable.

Journal Articles

Neutron diffraction study of hydrogen site occupancy in Fe$$_{0.95}$$Si$$_{0.05}$$ at 14.7 GPa and 800 K

Mori, Yuichiro*; Kagi, Hiroyuki*; Kakizawa, Sho*; Komatsu, Kazuki*; Shito, Chikara*; Iizuka, Riko*; Aoki, Katsutoshi*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; et al.

Journal of Mineralogical and Petrological Sciences, 116(6), p.309 - 313, 2021/00

 Times Cited Count:0 Percentile:0.02(Mineralogy)

The Earth's core is believed to contain some light elements because it is 10% less dense than pure Fe under the corresponding pressure and temperature conditions. Hydrogen, a promising candidate among light elements, has phase relations and physical properties that have been investigated mainly for the Fe-H system. This study specifically examined an Fe-Si-H system using in-situ neutron diffraction experiments to investigate the site occupancy of deuterium of hcp-Fez$$_{0.95}$$Si$$_{0.05}$$ hydride at 14.7 GPa and 800 K. Results of Rietveld refinement indicate hcp-Fe$$_{0.95}$$Si$$_{0.05}$$ hydride as having deuterium (D) occupancy of 0.24(2) exclusively at the interstitial octahedral site in the hcp lattice. The effect on the site occupancy of D by addition of 2.6 wt% Si into Fe (Fe$$_{0.95}$$Si$$_{0.05}$$) was negligible compared to results obtained from an earlier study of an Fe-D system (Machida et al., 2019).

Journal Articles

Crystal chemistry of Sr-rich piemontite from manganese ore deposit of the Tone mine, Nishisonogi Peninsula, Nagasaki, southwest Japan

Nagashima, Mariko*; Sano, Yuko*; Kochi, Takako*; Akasaka, Masahide*; Sano, Asami

Journal of Mineralogical and Petrological Sciences, 115(5), p.391 - 406, 2020/10

 Times Cited Count:0 Percentile:0.02(Mineralogy)

The crystal chemistry of Sr-rich piemontite from a layered manganese ore deposit of the Tone mine, Nishisonogi Peninsula, Japan, was studied using methods of electron microprobe analysis, single crystal X-ray structural refinement, $$^{57}$$Fe M$"o$ssbauer spectroscopy, and X-ray and Time-of-Flight neutron Rietveld analyses to elucidate the intracrystalline distributions of Sr, Mn and Fe and the general and individual features on the structural changes with Sr contents in piemontite and epidotes.

Journal Articles

Distance-selected topochemical dehydro-diels-alder reaction of 1,4-Diphenylbutadiyne toward crystalline graphitic nanoribbons

Zhang, P.*; Tang, X.*; Wang, Y.*; Wang, X.*; Gao, D.*; Li, Y.*; Zheng, H.*; Wang, Y.*; Wang, X.*; Fu, R.*; et al.

Journal of the American Chemical Society, 142(41), p.17662 - 17669, 2020/10

 Times Cited Count:17 Percentile:69.86(Chemistry, Multidisciplinary)

Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric materials, but in contrast to various reactions that happen in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reactions are textbook reactions for preparing six-membered rings in solution but are scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows that this reaction is "distance-selected". The distance of 3.2${AA}$ between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1,4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.

Journal Articles

Pressure effect on isotope fractionation factor

Sano, Asami; Ito, Shoichi*; Suzumura, Akimasa*; Ueno, Yuichiro*; Yagi, Hikaru*; Inoue, Toru*; Kawazoe, Takaaki*

Koatsuryoku No Kagaku To Gijutsu, 30(2), p.85 - 94, 2020/10

Minerals and rocks exhibit various isotope compositions depending on their origins and histories. In interpreting their isotopic variations, the equilibrium isotope fractionation factor is a key because it depends on the environment parameters such as temperature. Recent studies have shown that the effect of pressure on the isotope fractionation, which was considered negligible compared to temperature, is significant under the conditions of the Earth's interior. In this article we review recent advances in experimental studies to determine the isotope fractionation of iron and hydrogen at high pressure over several GPa, discussing their issues and future perspectives.

Journal Articles

Practical effects of pressure-transmitting media on neutron diffraction experiments using Paris-Edinburgh presses

Hattori, Takanori; Sano, Asami; Machida, Shinichi*; Ouchi, Keiichi*; Kira, Hiroshi*; Abe, Jun*; Funakoshi, Kenichi*

High Pressure Research, 40(3), p.325 - 338, 2020/09

 Times Cited Count:4 Percentile:40.17(Physics, Multidisciplinary)

To understand the practical effects of pressure-transmitting media (PTM) on neutron diffraction using Paris-Edinburgh presses, diffraction patterns of MgO were collected to approximately 20 GPa using PTMs of Pb, AgCl, 4:1 methano-ethanol (ME) mixture with and without heating, N$$_2$$, and Ar. Hydrostaticity in the sample chamber estimated from the MgO 220 peak width improves in the order of Pb, AgCl, Ar, ME mixture, N$$_2$$, and the heated ME mixture. Unlike previous results using a diamond anvil cell, the unheated ME mixture is superior to Ar even after freezing, probably due to the cup on the anvil face. Considering these results and the sizable coherent scattering of Ne, which would show good hydrostaticity, we conclude that the ME mixture (preferably the heated one) is the best PTM in neutron experiments up to 20 GPa, while Ar can be substituted when a sample is reactive to alcohols.

Journal Articles

Structure refinement of black phosphorus under high pressure

Akahama, Yuichi*; Miyakawa, Masashi*; Taniguchi, Takashi*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori

Journal of Chemical Physics, 153(1), p.014704_1 - 014704_5, 2020/07

 Times Cited Count:7 Percentile:47.59(Chemistry, Physical)

The structure refinement of black phosphorus was performed at pressures of up to 3.2 GPa at room temperature by powder neutron diffraction techniques. The bond lengths and bond angles between the phosphorus atoms at pressures were precisely determined and confirmed to be consistent with those of the previous single crystal X-ray analysis [Brown and Randqvist, Acta Cryst. 19, 684 (1965)]. Although lattice parameters exhibited an anisotropic compressibility, the covalent P1-P2 and P1-P3 bond lengths were almost independent of pressure and only the P3-P1-P2 bond angle was reduced significantly. On the basis of our results, the significant discrepancy in the bond length reported by Cartz et al. [J. Chem. Phys. 71, 1718 (1979)] has been solved. Our structural data will contribute to the elucidation of the Dirac semimetal state of black phosphorus under high pressure.

Journal Articles

Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures

Saito, Hiroyuki*; Machida, Akihiko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*

Physica B; Condensed Matter, 587, p.412153_1 - 412153_6, 2020/06

 Times Cited Count:2 Percentile:13.75(Physics, Condensed Matter)

The site occupancy of deuterium (D) atoms in face-centered-cubic nickel (fcc Ni) was measured along a cooling path from 1073 to 300 K at an initial pressure of 3.36 GPa via in situ neutron powder diffraction. Deuterium atoms predominantly occupy the octahedral (O) sites and slightly occupy the tetrahedral (T) sites of the fcc metal lattice. The O-site occupancy increases from 0.4 to 0.85 as the temperature is lowered from 1073 to 300 K. Meanwhile, the T-site occupancy remains c.a. 0.02. The temperature-independent behavior of the T-site occupancy is unusual, and its process is not yet understood. From the linear relation between the expanded lattice volume and D content, a D-induced volume expansion of 2.09(13) ${AA $^{3}$/D}$ atom was obtained. This value is in agreement with the values of 2.14-2.2 ${AA $^{3}$/D}$ atom previously reported for Ni and Ni$$_{0.8}$$ Fe$$_{0.2}$$ alloy.

Journal Articles

Multi-methodical study of the Ti, Fe$$^{2+}$$ and Fe$$^{3+}$$ distribution in chevkinite-subgroup minerals; X-ray diffraction, neutron diffraction, $$^{57}$$Fe M$"o$ssbauer spectroscopy and electron-microprobe analyses

Nagashima, Mariko*; Armbruster, T.*; Akasaka, Masahide*; Sano, Asami; Nishio-Hamane, Daisuke*; Malsy, A.*; Imaoka, Teruyoshi*; Nakashima, Kazuo*

Physics and Chemistry of Minerals, 47(6), p.29_1 - 29_18, 2020/06

 Times Cited Count:3 Percentile:18.31(Materials Science, Multidisciplinary)

Three non-metamict chevkinite-subgroup minerals, from Cape Ashizuri, Japan, Tangir Valley, Diamar District, Pakistan and Haramosh Mts., Skardu district, Pakistan, were studied by crystal chemical techniques. Powder X-ray diffraction and transmission electron microscopic observations confirmed well crystalline samples. Electron-microprobe analyses indicated the general composition known for chevkinite-(Ce). Site scattering values determined by single-crystal X-ray structure refinements suggested assignment of subordinate Nb to the octahedral M3 and M4 sites, minor Th to M1 for the Ashizuri sample and minor Mg to M1 for both samples from Pakistan. Neutron time-of-flight powder diffraction studies were applied to determine the Ti/Fe distribution among octahedral sites for all samples and Mossbauer spectroscopy served for the Fe valence assignment at the four octahedral sites. The dominant iron valence at M1 of the Haramosh sample is ferric whereas for samples Nos. 1 and 2 iron is ferrous.

218 (Records 1-20 displayed on this page)