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DOE OSTI2020

Materials Data on OsPbO3 by Materials Project

OsPbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Os–O bond lengths are 1.98 Å. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.64 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Os4+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Os(CO)12 by Materials Project

Os(Fe(CO)3)2(CO)6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules, four osmium molecules, and eight Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In six of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18OsN6(ClO2)4 by Materials Project

KH(O2Cl)4OsN6H15H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; one OsN6H15 cluster; and one KH(O2Cl)4 sheet oriented in the (0, 0, 1) direction. In the OsN6H15 cluster, Os3+ is bonded in an octahedral geometry to six N+0.33- atoms. There are a spread of Os–N bond distances ranging from 1.89–2.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the KH(O2Cl)4 sheet, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.43 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg4H13Os2 by Materials Project

LiMg4Os2H13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.38- atoms. All Li–H bond lengths are 2.13 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to ten H+0.38- atoms. There are a spread of Mg–H bond distances ranging from 1.87–2.37 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H+0.38- atoms to form MgH12 cuboctahedra that share corners with six equivalent MgH12 cuboctahedra, faces with three equivalent MgH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. There are nine shorter (2.36 Å) and three longer (2.44 Å) Mg–H bond lengths. Os2- is bonded to six H+0.38- atoms to form OsH6 octahedra that share faces with four equivalent MgH12 cuboctahedra. All Os–H bond lengths are 1.70 Å. There are three inequivalent H+0.38- sites. In the first H+0.38- site, H+0.38- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.38- site, H+0.38- is bonded to four Mg2+ and one Os2- atom to form a mixture of edge, face, and corner-sharing HMg4Os square pyramids. In the third H+0.38- site, H+0.38- is bonded in a 5-coordinate geometry to one Li1+, three Mg2+, and one Os2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2H6Os by Materials Project

Ba2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H+0.33- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Ba–H bond lengths are 2.89 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent BaH12 cuboctahedra. All Os–H bond lengths are 1.74 Å. H+0.33- is bonded to four equivalent Ba2+ and one Os2- atom to form a mixture of edge, corner, and face-sharing HBa4Os square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H18OsC6(SO)6 by Materials Project

OsC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four OsC6P3H18(SO)6 clusters. Os1- is bonded to six S2- atoms to form OsS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Os–S bond distances ranging from 2.37–2.49 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. 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 second C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. 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 third C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. 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. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one OsS6 octahedra. There are one shorter (2.01 Å) and one longer (2.03 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsS6 octahedra. Both P–S bond lengths are 2.03 Å. Both P–O bond lengths are 1.61 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Os1- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Os1- and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Os1- and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9OsN7Cl2 by Materials Project

OsN7H9Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four OsN7H9 clusters. In each OsN7H9 cluster, Os6+ is bonded in an octahedral geometry to six N+1.86- atoms. There are a spread of Os–N bond distances ranging from 1.80–2.16 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to one Os6+ and one N+1.86- atom. The N–N bond length is 1.12 Å. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the sixth N+1.86- site, N+1.86- is bonded in a single-bond geometry to one Os6+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsC by Materials Project

COs is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent C2+ atoms to form a mixture of distorted corner, edge, and face-sharing OsC6 pentagonal pyramids. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted corner, edge, and face-sharing COs6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaOsO3 by Materials Project

BaOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Ba–O bond lengths are 2.87 Å. Os4+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Os4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KOsF6 by Materials Project

KOsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent OsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent OsF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.94 Å) and six longer (3.10 Å) K–F bond lengths. Os5+ is bonded to six equivalent F1- atoms to form OsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Os–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2OsPt by Materials Project

Sc2OsPt 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 four equivalent Os2- and four equivalent Pt2- atoms. All Sc–Os bond lengths are 2.82 Å. All Sc–Pt bond lengths are 2.82 Å. Os2- is bonded in a body-centered cubic geometry to eight equivalent Sc2+ atoms. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Sc2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Os by Materials Project

Tc3Os is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc+2.33- is bonded to eight equivalent Tc+2.33- and four equivalent Os7+ atoms to form distorted TcTc8Os4 cuboctahedra that share corners with four equivalent OsTc12 cuboctahedra, corners with fourteen equivalent TcTc8Os4 cuboctahedra, edges with six equivalent OsTc12 cuboctahedra, edges with twelve equivalent TcTc8Os4 cuboctahedra, faces with four equivalent OsTc12 cuboctahedra, and faces with sixteen equivalent TcTc8Os4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.71–2.77 Å. There are two shorter (2.71 Å) and two longer (2.77 Å) Tc–Os bond lengths. Os7+ is bonded to twelve equivalent Tc+2.33- atoms to form OsTc12 cuboctahedra that share corners with six equivalent OsTc12 cuboctahedra, corners with twelve equivalent TcTc8Os4 cuboctahedra, edges with eighteen equivalent TcTc8Os4 cuboctahedra, faces with eight equivalent OsTc12 cuboctahedra, and faces with twelve equivalent TcTc8Os4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2TcOs by Materials Project

V2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All V–Tc bond lengths are 2.62 Å. All V–Os bond lengths are 2.62 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent V+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent V+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2TcOs by Materials Project

Ti2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All Ti–Tc bond lengths are 2.69 Å. All Ti–Os bond lengths are 2.69 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ti+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent Ti+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiOs2 by Materials Project

BeOs2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four beryllium molecules and one Os2Si framework. In the Os2Si framework, Os1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing OsSi4 tetrahedra. All Os–Si bond lengths are 2.50 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Os1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrOsO3 by Materials Project

SrOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Sr–O bond lengths are 2.82 Å. Os4+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Os4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcOs3 by Materials Project

TcOs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3- is bonded to twelve equivalent Os1+ atoms to form a mixture of face and corner-sharing TcOs12 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.76 Å) Tc–Os bond lengths. Os1+ is bonded in a see-saw-like geometry to four equivalent Tc3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrOsO3 by Materials Project

ZrOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Zr–O bond lengths are 2.78 Å. Os2+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr4+ and two equivalent Os2+ atoms.

36 MATERIALS SCIENCE↗