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DOE OSTI2020

Materials Data on OsPtCl2 by Materials Project

OsPtCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Pt4+ and four equivalent Cl1- atoms. All Os–Pt bond lengths are 2.78 Å. All Os–Cl bond lengths are 2.78 Å. Pt4+ is bonded in a distorted body-centered cubic geometry to four equivalent Os2- and four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pt4+ atoms to form distorted corner-sharing ClPt4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os2- atoms to form distorted corner-sharing ClOs4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VOsCl by Materials Project

VOsCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V3+ is bonded in a body-centered cubic geometry to four equivalent Os2- and four equivalent Cl1- atoms. All V–Os bond lengths are 2.53 Å. All V–Cl bond lengths are 2.53 Å. Os2- is bonded in a 10-coordinate geometry to four equivalent V3+ and six equivalent Cl1- atoms. All Os–Cl bond lengths are 2.92 Å. Cl1- is bonded to four equivalent V3+ and six equivalent Os2- atoms to form a mixture of distorted corner and face-sharing ClV4Os6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMgOs2 by Materials Project

BaMgOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Ba–Os bond lengths are 2.96 Å. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Mg–Os bond lengths are 2.96 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsNCl5 by Materials Project

K2OsNCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.65 Å. Os6+ is bonded in a distorted octahedral geometry to one N3- and five Cl1- atoms. The Os–N bond length is 1.67 Å. There are four shorter (2.39 Å) and one longer (2.64 Å) Os–Cl bond lengths. N3- is bonded in a single-bond geometry to one Os6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Os6+ atom to form distorted edge-sharing ClK4Os square pyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Sb3Os)4 by Materials Project

Eu(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three europium molecules and one OsSb3 framework. In the OsSb3 framework, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. In the second Os2- site, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5MnOs3O16 by Materials Project

La5Os3MnO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.70 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.67 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 2.15–2.18 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share a cornercorner with one MnO6 octahedra and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Os–O bond distances ranging from 1.97–2.01 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Os–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Os5+ atom to form corner-sharing OLa3Os tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Os5+ atom to form distorted corner-sharing OLa2MnOs tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Os5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Mn2+, and one Os5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn2+, and one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7OsO5F32 by Materials Project

OsTe6O5F27TeF5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeF5 clusters and two OsTe6O5F27 ribbons oriented in the (0, 1, 0) direction. In each TeF5 cluster, Te+4.86+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–1.96 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In each OsTe6O5F27 ribbon, Os8+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Os–O bond distances ranging from 1.68–1.94 Å. The Os–F bond length is 2.34 Å. There are six inequivalent Te+4.86+ sites. In the first Te+4.86+ site, Te+4.86+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.41 Å. In the second Te+4.86+ site, Te+4.86+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.18 Å. In the third Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.96 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fourth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.95 Å. There are a spread of Te–F bond distances ranging from 1.85–1.90 Å. In the fifth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.96 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the sixth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Os8+ and one Te+4.86+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.55 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.91 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Te+4.86+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.62 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Te+4.86+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.83 Å. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to four F1- atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H26Os2N12Cl4O9 by Materials Project

(OsH12(N3O2)2)2H2O(Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, four water molecules, and eight OsH12(N3O2)2 clusters. In each OsH12(N3O2)2 cluster, Os8+ is bonded in an octahedral geometry to five N+1.67- and one O2- atom. There are a spread of Os–N bond distances ranging from 1.74–2.16 Å. The Os–O bond length is 2.05 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. In the third N+1.67- site, N+1.67- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Os8+ and one N+1.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H21OsC9NO7 by Materials Project

OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsO5 by Materials Project

K2OsO5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.34 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.84 Å) and three longer (3.07 Å) K–O bond lengths. There are two inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the sixth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the seventh O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H2OsCCl5O2 by Materials Project

K4Os2CH4O3Cl10CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one K4Os2CH4O3Cl10 framework. In the K4Os2CH4O3Cl10 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.08–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.79 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.85 Å. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.49 Å. In the second Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Os1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Os1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3OsC4 by Materials Project

Sc3OsC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C2- atoms to form distorted ScC8 hexagonal bipyramids that share corners with eight CSc5OsC pentagonal bipyramids and faces with two equivalent ScOs4C8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded to four equivalent Os1- and eight C2- atoms to form ScOs4C8 cuboctahedra that share corners with eight CSc5OsC pentagonal bipyramids, edges with two equivalent ScOs4C8 cuboctahedra, edges with eight CSc5OsC pentagonal bipyramids, and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–Os bond lengths are 2.75 Å. There are four shorter (2.41 Å) and four longer (2.42 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Sc–C bond distances ranging from 2.37–2.40 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Sc–C bond distances ranging from 2.36–2.40 Å. Os1- is bonded in a distorted square co-planar geometry to two equivalent Sc3+ and four C2- atoms. All Os–C bond lengths are 2.20 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five Sc3+, one Os1-, and one C2- atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one ScOs4C8 cuboctahedra, a cornercorner with one ScC8 hexagonal bipyramid, corners with thirteen CSc5OsC pentagonal bipyramids, an edgeedge with one ScOs4C8 cuboctahedra, edges with five CSc5OsC pentagonal bipyramids, and faces with three CSc5OsC pentagonal bipyramids. The C–C bond length is 1.44 Å. In the second C2- site, C2- is bonded to five Sc3+, one Os1-, and one C2- atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one ScOs4C8 cuboctahedra, a cornercorner with one ScC8 hexagonal bipyramid, corners with thirteen CSc5OsC pentagonal bipyramids, an edgeedge with one ScOs4C8 cuboctahedra, edges with five CSc5OsC pentagonal bipyramids, and faces with three CSc5OsC pentagonal bipyramids. The C–C bond length is 1.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(SiOs)2 by Materials Project

Np(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Np–Os bond lengths are 3.17 Å. Os2- is bonded in a 4-coordinate geometry to four equivalent Np4+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os2- and one Si atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTeOs by Materials Project

TiOsTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent Os2- and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing TiTe6Os4 tetrahedra. All Ti–Os bond lengths are 2.67 Å. All Ti–Te bond lengths are 3.09 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Ti4+ and four equivalent Te2- atoms. All Os–Te bond lengths are 2.67 Å. Te2- is bonded in a 10-coordinate geometry to six equivalent Ti4+ and four equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrScOs2 by Materials Project

ScZrOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Sc–Os bond lengths are 2.82 Å. Zr2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Zr–Os bond lengths are 2.82 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Zr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2TcOs by Materials Project

TcOsSi2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3- is bonded in a 8-coordinate geometry to six equivalent Os3+ and eight equivalent Si atoms. All Tc–Os bond lengths are 2.96 Å. All Tc–Si bond lengths are 2.57 Å. Os3+ is bonded in a 8-coordinate geometry to six equivalent Tc3- and eight equivalent Si atoms. All Os–Si bond lengths are 2.57 Å. Si is bonded in a 8-coordinate geometry to four equivalent Tc3- and four equivalent Os3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiOs by Materials Project

TiOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.93 Å. In the second Ti3+ site, Ti3+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with six OsSi4 tetrahedra, corners with five equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are three shorter (2.63 Å) and two longer (2.64 Å) Ti–Si bond lengths. In the third Ti3+ site, Ti3+ is bonded to five Si4- atoms to form TiSi5 trigonal bipyramids that share corners with five equivalent TiSi5 square pyramids, corners with six OsSi4 tetrahedra, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.68 Å) Ti–Si bond lengths. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two equivalent OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Os–Si bond lengths. In the second Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are one shorter (2.41 Å) and three longer (2.47 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti3+ and six Os1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti3+ and three Os1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbOsN2 by Materials Project

RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.21–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.44 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗