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DOE OSTI2020

Materials Data on Th(SiOs)2 by Materials Project

Th(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Th–Os bond lengths are 3.24 Å. Os2- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Os–Si bond lengths are 2.42 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os2- and one Si atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsOF5 by Materials Project

OsOF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Os by Materials Project

OsSi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os4+ sites. In the first Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. In the second Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted body-centered cubic geometry to four Os4+ and four Si+1.33- atoms. All Si–Si bond lengths are 2.61 Å. In the second Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra. In the third Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsOF5 by Materials Project

OsOF5 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.90 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3OsO7 by Materials Project

Sm3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.59 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.56 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.65 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.64 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 corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.98–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the fourth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the sixth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the tenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, and edges with two OSm4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsCl4O by Materials Project

OsOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four OsOCl4 clusters. Os6+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Os–O bond length is 1.68 Å. There are three shorter (2.27 Å) and one longer (2.28 Å) Os–Cl bond lengths. O2- 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 in a single-bond geometry to one Os6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsN3Cl3O5 by Materials Project

K2OsN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.44 Å. There are one shorter (3.28 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.44 Å. Os4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Os–N bond length is 1.76 Å. There are one shorter (2.35 Å) and two longer (2.43 Å) Os–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Os4+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Os4+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Os4+ atom to form distorted edge-sharing ClK3Os tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2OsC4(OF3)4 by Materials Project

OsC4Sb2(OF3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsC4Sb2(OF3)4 clusters. Os2- is bonded to four C4+ and two F1- atoms to form OsC4F2 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Os–C bond distances ranging from 1.90–2.01 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Os–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsOsNO3 by Materials Project

CsOsNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent N3- and eight O2- atoms. There are one shorter (3.40 Å) and one longer (3.52 Å) Cs–N bond lengths. There are a spread of Cs–O bond distances ranging from 3.20–3.44 Å. Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is one shorter (1.76 Å) and two longer (1.77 Å) Os–O bond length. N3- is bonded in a single-bond geometry to two equivalent Cs1+ and one Os8+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsOF4 by Materials Project

OsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OsOF4 ribbons oriented in the (0, 0, 1) direction. Os6+ is bonded to one O2- and five F1- atoms to form corner-sharing OsOF5 octahedra. The corner-sharing octahedral tilt angles are 41°. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.88–2.10 Å. O2- is bonded in a single-bond geometry to one Os6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os6+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3OsO7 by Materials Project

Gd3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.24–2.60 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.52 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.54 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.75 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Gd–O bond distances ranging from 2.25–2.61 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 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 corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.93–2.03 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with six OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Os trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with eight OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OGd3Os tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with seven OGd3Os tetrahedra, corners with four OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the ninth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with seven OGd3Os tetrahedra, corners with two OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with four OGd3Os tetrahedra. In the fourteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra, corners with four OGd3Os trigonal pyramids, edges with three OGd3Os tetrahedra, and an edgeedge with one OGd3Os trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4La6OsI14 by Materials Project

K4La6OsI14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–3.82 Å. There are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.88 Å. There are four shorter (3.30 Å) and one longer (3.33 Å) La–I bond lengths. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.26–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La square pyramids and edges with eight equivalent IK2La2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one La2+ atom to form distorted IK4La square pyramids that share a cornercorner with one OsLa6 octahedra, corners with four equivalent IK4La square pyramids, corners with eight equivalent IK2La2 trigonal pyramids, and faces with four equivalent IK2La2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK4La square pyramids, corners with six equivalent IK2La2 trigonal pyramids, an edgeedge with one OsLa6 octahedra, edges with two equivalent IK2La2 trigonal pyramids, and a faceface with one IK4La square pyramid. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsNCl5 by Materials Project

K2OsNCl5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.49 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (3.06 Å) and one longer (3.45 Å) K–N bond lengths. There are a spread of K–Cl bond distances ranging from 3.01–3.31 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 a spread of Os–Cl bond distances ranging from 2.35–2.56 Å. N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Os6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two K1+ and one Os6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(POs)2 by Materials Project

Sr(OsP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Sr–Os bond lengths are 3.49 Å. Os2- is bonded in a 12-coordinate geometry to four equivalent Sr2+ and four equivalent P1+ atoms. All Os–P bond lengths are 2.35 Å. P1+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa6OsI12 by Materials Project

NaLa6(Os)I12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share edges with six equivalent LaOsI5 octahedra. All Na–I bond lengths are 3.24 Å. La+2.17+ is bonded to one Os2- and five I1- atoms to form LaOsI5 octahedra that share corners with three equivalent LaOsI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five equivalent LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.23–3.49 Å. Os2- is bonded in an octahedral geometry to six equivalent La+2.17+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent La+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(SiOs)2 by Materials Project

U(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All U–Os bond lengths are 3.17 Å. Os2- is bonded in a 4-coordinate geometry to four equivalent U4+ 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 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdOsO4 by Materials Project

NdOsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.51 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.92–2.05 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.90–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Os5+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of edge and corner-sharing ONd3Os tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os tetrahedra. In the fourth O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Os5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeOsCl2 by Materials Project

OsTeCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Cl1- atoms. All Os–Te bond lengths are 2.89 Å. All Os–Cl bond lengths are 2.89 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Os4+ and ten Cl1- atoms. There are four shorter (2.89 Å) and six longer (3.33 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Te2- atoms to form distorted ClTe4 tetrahedra that share corners with twenty-four ClTe4 tetrahedra and faces with four equivalent ClTe6Os4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing ClTe6Os4 tetrahedra.

36 MATERIALS SCIENCE↗