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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↗
NASA NTRS2022

The Scientific Importance of Returning Airfall Dust as a Part of Mars Sample Return (MSR)

Dust transported in the martian atmosphere is of intrinsic scientific interest and has relevance for the planning of human missions in the future. The MSR Campaign, as currently designed, presents an important opportunity to return serendipitous, airfall dust. The tubes containing samples collected by the Perseverance rover would be placed in cache depots on the martian surface perhaps as early as 2023–24 for recovery by a subsequent mission no earlier than 2028–29, and possibly as late as 2030–31. Thus, the sample tube surfaces could passively collect dust for multiple years. This dust is deemed to be exceptionally valuable as it would inform our knowledge and understanding of Mars' global mineralogy, surface processes, surface-atmosphere interactions, and atmospheric circulation. Preliminary calculations suggest that the total mass of such dust on a full set of tubes could be as much as 100 mg and, therefore, sufficient for many types of laboratory analyses. Two planning steps would optimize our ability to take advantage of this opportunity: (1) the dust-covered sample tubes should be loaded into the Orbiting Sample container (OS) with minimal cleaning and (2) the capability to recover this dust early in the workflow within an MSR Sample Receiving Facility (SRF) would need to be established. A further opportunity to advance dust/atmospheric science using MSR, depending upon the design of the MSR Campaign elements, may lie with direct sampling and the return of airborne dust.

Monica M. Grady↗
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↗
DOE OSTI2020

Materials Data on Er3(Al3Os)4 by Materials Project

Er3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Er–Os bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.22 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 (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Al3Os)4 by Materials Project

Dy3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Dy–Os bond lengths are 3.37 Å. There are a spread of Dy–Al bond distances ranging from 2.96–3.22 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 (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Al3Os)4 by Materials Project

Nd3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Nd–Os bond lengths are 3.41 Å. There are a spread of Nd–Al bond distances ranging from 2.98–3.25 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 (2.42 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Nd and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Nd and two equivalent Os atoms to form distorted corner-sharing AlNd3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Al3Os)4 by Materials Project

Tb3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Tb–Os bond lengths are 3.38 Å. There are a spread of Tb–Al bond distances ranging from 2.96–3.22 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 (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Tb and two equivalent Os atoms to form distorted corner-sharing AlTb3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Al3Os)4 by Materials Project

Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 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 (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Al3Os)4 by Materials Project

Sm3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Sm–Os bond lengths are 3.40 Å. There are a spread of Sm–Al bond distances ranging from 2.96–3.24 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 (2.41 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 Sm and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.70 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Os atoms to form distorted corner-sharing AlSm3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al3Os)4 by Materials Project

Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Pr–Os bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.98–3.25 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 (2.43 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Os atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Al3Os)4 by Materials Project

Y3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Y–Os bond lengths are 3.38 Å. There are a spread of Y–Al bond distances ranging from 2.96–3.22 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 (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.69 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Y and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(Al3Os)4 by Materials Project

Tm3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Tm–Os bond lengths are 3.36 Å. There are a spread of Tm–Al bond distances ranging from 2.96–3.21 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 (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Tm and two equivalent Os atoms.

36 MATERIALS SCIENCE↗