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DOE OSTI2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2

The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Sc44Os7 by Materials Project

Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Os atoms. There are two shorter (3.30 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.15 Å) Sc–Os bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Os atoms. There are a spread of Sc–Sc bond distances ranging from 3.28–3.71 Å. Both Sc–Os bond lengths are 3.42 Å. In the eighth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent OsSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.24 Å) and three longer (3.49 Å) Sc–Sc bond lengths. In the ninth Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.22 Å. All Sc–Os bond lengths are 2.95 Å. In the tenth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Os atom. The Sc–Sc bond length is 3.48 Å. The Sc–Os bond length is 2.77 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Os atoms. Both Sc–Os bond lengths are 3.27 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Os site, Os is bonded to twelve Sc atoms to form a mixture of face and corner-sharing OsSc12 cuboctahedra. In the third Os site, Os is bonded to twelve Sc atoms to form OsSc12 cuboctahedra that share corners with six OsSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Os by Materials Project

Hf2Os crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Os atoms. All Hf–Os bond lengths are 2.72 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Os atoms. There are two shorter (2.82 Å) and two longer (3.15 Å) Hf–Os bond lengths. Os is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Os8O27 by Materials Project

Os8Tl8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Os+5.75+ sites. In the first Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with four equivalent TlO8 hexagonal bipyramids, and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Os–O bond distances ranging from 1.91–1.99 Å. In the second Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with four equivalent TlO8 hexagonal bipyramids, edges with two equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.62 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.75+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local Environment of Superoxide Radical Formed on the TiO 2 Surface Produced From Ti(OiPr) 4 Exposed to H 2 O 2

A selective heterogeneous catalyst with the superoxide anion O 2 •– stable at room temperature, generated by treating Ti(OR) 4 (R=iPr, nBu) with H 2 O 2 , was previously reported and used for the oxidation of organic compounds. Furthermore, it was proposed that exceptional stability of the O 2 •– is resulted from its stabilization near Ti +4 cation on the TiO 2 surface with participation of water molecules and/or OH groups. In this article, we performed high-resolution pulsed EPR study on the O 2 •– in this catalyst with the aim to obtain quantitative information about its interactions with the surrounding molecules. Our data has shown that the O 2 •– is involved in weak hyperfine interactions with protons in the nearest environment, which do not exceed a value of 2 MHz. It corresponds to an Os…H distance of ≥ 3 Å that exclude the formation of hydrogen bonds. The analysis of possible structures of O 2 •– adsorption on TiO 2 surface taking into account our results and lack of radical mobility at room temperature previously observed in EPR spectra led us to suggest that the O 2 •– is stabilized in the form of superoxo bridge coordinated with two titanium atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ce(BOs)2 by Materials Project

CeOs2B2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.01 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) Os–B bond lengths. B is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Recovery of Medical Isotope 188 W from Irradiated W Metal Target - A New Approach

Tungsten-188 is in widespread use in 188 W(t 1/2 = 69 d )/ 188 Re(t 1/2 = 16.9 h ) biomedical generators. Oak Ridge National Laboratory has been providing this product to the world since 1999. At ORNL, 188 W is produced via irradiation in ORNL’s High Flux Isotope Reactor (HFIR). Enriched 186 W targets in the form of sintered metallic pellets or rings achieve a compact loading in the irradiation vessel, providing a high yield per unit target. The enrichment of the target is >90% 186 W, and this isotope undergoes double neutron capture to produce the desired 188 W product. While 188 W is produced by neutron bombardment, 191 Os(t 1/2 = 15.4 d ) is simultaneously produced as a by-product and expected to be separated from 188 W by postirradiation treatment.In the current processing pathway, the irradiated W metal rings are first converted into an oxide form of WO 3 by heating the irradiated W metal target at 750°C in a quartz reaction vessel inside a vertical furnace under a constant flow of air. During heating, W metal reacts with oxygen in the air to produce WO 3 , which is soluble in 6 M NaOH for preparation of 188 W product. This oxidation process also converts 188 Os (the decay daughter of 188 W) and 191 Os (15.4 d , the irradiation produced byproduct) into OsO 4 , a highly volatile and toxic gas. The gaseous effluents driven from the quartz reaction vessel are passed through a scrubbing array to remove OsO 4 before the air is discharged from the process. This heterogeneous oxidation method simultaneously achieves goals of (1) converting metal target to a soluble oxide form and (2) removing volatile OsO 4 away from the solid WO 3 product by air flow and absorbing the harmful Os species by the scrubbing array. But this method has two potential problems as well: (1) O 2 reacts with only W metal at high temperatures, not with W alloyed with other elements. The O 2 –W reaction will be retarded when formation of WRe or WC occurs, or even when a layer of non-W materials on the surface of the irradiated W rings.; (2) 100% absorption of OsO 4 of high yield (>90%) from the reaction of Os + O 2 is a strict requirement to the OsO 4 scrubbing system--so NaOH scrubbers of a redundant size (2x 1.5 L) are in use for safety reasons.To resolve above two potential problems, direct dissolution of the irradiated W metal target by a selected reagent is a preferred pathway to avoid heating step with generation of tremendous amount of volatile OsO 4 . Hydrogen peroxide (H 2 O 2 ) is such a candidate to dissolve W in forms of either metal or alloys, although literature lacks information of solubilities of Re or Os in H 2 O 2 . With experimental results of dissolving non-radioactive W, Re and Os in H 2 O 2 under various conditions, this report illustrates a method of H 2 O 2 dissolution for irradiated W target, with a complete dissolution of W and Re, but ≤10% dissolution of Os (converted into gaseous OsO 4 and carried out into a scrubbing for absorption) during processing irradiated W target. The portion of undissolved Os can be separated from W solution by a follow up filtration step. Solubilities of W, Re and Os in H 2 O 2 at a temperature range from 14° to 50°C are presented. And a dissolution rate of W metal per surface area of W metal in H 2 O 2 is calculated based on results of dissolving a W metal cylinder of known surface area in H 2 O 2 at room temperature without stirring.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on CeGa4Os by Materials Project

CeOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.51 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Ce–Os bond lengths are 3.48 Å. There are a spread of Ce–Ga bond distances ranging from 2.99–3.45 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.70 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce and six Ga atoms to form face-sharing GaCe6Ga6 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Os, and six Ga atoms. There are four shorter (2.70 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.81 Å. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to four Ce, two equivalent Os, and one Ga atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to three Ce, two Os, and four Ga atoms. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to two Ce, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel

Controlling ion distribution inside a charged nanochannel is central to using such channels in diverse applications. Here, we show the possibility of using a charged polyelectrolyte (PE) brush grafted nanochannel for triggering diverse nanoscopic ion distribution and nanofluidic electroosmotic transport by controlling the valence and size of the counterions (that screen the charges of the PE brushes) and the strength of an externally applied axial electric field. We atomistically simulate separate cases of fully charged Polyacrylic acid (PAA) brush functionalized nanochannels with Na + , Cs + , Ca 2+ , Ba 2+ , and Y 3+ counterions screening the PE charges. Four key findings emerge from our simulations. First, we find that the counterions with a greater valence and a smaller size prefer to remain localized inside the brush layer. Second, for the case where there is an added chloride salt with the same cation (as the screening counterions), there are more coions (Cl - ions) in the brush-free bulk than counterions (for counterions Na + , Ca 2+ , Ba 2+ , Y 3+ ): this is a manifestation of the overscreening (OS) of the PE brush layer. Contrastingly, the number of Cs + ions remain higher than the Cl - ions inside the brush-free bulk, ensuring that there is no OS effect for this case. Third, large applied electric field enables a few Na + , Cs + , and Ba 2+ counterions to leave the brush layer and to go to the bulk: this makes the OS of the PE brush layer disappear for the cases of PE brushes being screened by the Na+ and Ba 2+ ions. On the other hand, no such electric-field-mediated disappearance of OS is observed for the cases of Ca 2+ and Y 3+ screening counterions; we attribute this to the firm attachment of these counterions to the negatively charged monomers. Free energy associated to a counterion binding to a PE chain corroborates this diversity in the counterion-specific response to the applied electric field. Lastly, we demonstrate that such diverse ion distributions, along with specific electric-field-strength-dependent ion properties, lead to (1) EOS transport in nanochannels grafted with PAA brushes screened with Cs + ions to be always counterion dominated, (2) EOS transport in nanochannels grafted with PAA brushes screened with Ca 2+ and Y 3+ ions to be always coion dominated, and (3) EOS transport in nanochannels grafted with PAA brushes screened with Na + and Ba 2+ ions to be coion dominated for smaller electric fields and counterion dominated for larger electric fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on RbOs2O9 by Materials Project

RbOs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to fourteen O atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.58 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.21 Å. In the second Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.26 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Os atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsOs2O9 by Materials Project

CsOs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.67 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (1.74 Å) and one longer (2.29 Å) Os–O bond lengths. In the second Os site, Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.74–2.20 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs and two Os atoms. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf54Os17 by Materials Project

Hf54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and four Os atoms. The Hf–Hf bond length is 3.27 Å. There are a spread of Hf–Os bond distances ranging from 2.86–3.13 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the third Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.71 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to eleven Hf and four Os atoms. There are a spread of Hf–Hf bond distances ranging from 3.02–3.25 Å. There are two shorter (3.04 Å) and two longer (3.28 Å) Hf–Os bond lengths. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.98–3.19 Å. In the sixth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.62–3.03 Å. In the seventh Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the eighth Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and two Os atoms. There are one shorter (2.65 Å) and one longer (3.04 Å) Hf–Os bond lengths. In the ninth Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.83 Å) and two longer (3.12 Å) Hf–Os bond lengths. In the tenth Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Hf and five Os atoms. There are a spread of Hf–Os bond distances ranging from 2.72–2.87 Å. In the eleventh Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.71–2.80 Å. In the twelfth Hf site, Hf is bonded in a distorted linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.78 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. Both Os–Os bond lengths are 2.86 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. In the third Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. The Os–Os bond length is 2.95 Å. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Hf atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. In the sixth Os site, Os is bonded in a cuboctahedral geometry to twelve Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge2Os by Materials Project

Ho2OsGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Os and six Ge atoms. Both Ho–Os bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.22 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four equivalent Os and six Ge atoms. There are a spread of Ho–Os bond distances ranging from 3.09–3.18 Å. There are a spread of Ho–Ge bond distances ranging from 2.93–3.12 Å. Os is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.47–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Os, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ho, three equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Os)6 by Materials Project

Dy5Os6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Os6Sn17 framework. In the Dy5Os6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Os and twelve equivalent Sn atoms. All Dy–Os bond lengths are 3.55 Å. All Dy–Sn bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Os and ten Sn atoms. All Dy–Os bond lengths are 3.03 Å. There are a spread of Dy–Sn bond distances ranging from 2.95–3.37 Å. Os is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.68 Å) and two longer (2.83 Å) Os–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Os6ClO18 by Materials Project

Ba4Os6O18Cl crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. The Ba–Cl bond length is 3.04 Å. Os+4.83+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent OsO6 octahedra, corners with two equivalent ClBa4O6 tetrahedra, and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Os–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Os+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Os+4.83+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. Cl1- is bonded to four equivalent Ba2+ and six equivalent O2- atoms to form distorted ClBa4O6 tetrahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeB4(IrOs)2 by Materials Project

CeB4(OsIr)2 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. All Ce–B bond lengths are 2.92 Å. Os2- is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.13–2.18 Å. Ir+3.50+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Ir–B bond distances ranging from 2.12–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 5-coordinate geometry to one Ce3+, three equivalent Os2-, one Ir+3.50+, and one B+1.50- atom. The B–B bond length is 1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 6-coordinate geometry to one Ce3+, one Os2-, three equivalent Ir+3.50+, and one B+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Os)4 by Materials Project

Ce3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Ce–Os bond lengths are 3.39 Å. There are a spread of Ce–Al bond distances ranging from 2.98–3.24 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Ce and two equivalent Os atoms to form distorted corner-sharing AlCe3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗