cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312122
title: Materials Data on Li2Fe(PS3)2 by Materials Project

description: Li2FeP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.60–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are three shorter (2.71 Å) and three longer (2.72 Å) Li–S bond lengths. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Fe–S bond distances ranging from 2.48–2.61 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fifth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the sixth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.
DOI: 10.17188/1312123
title: Materials Data on PrNdO2 by Materials Project

description: NdPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nd–O bond lengths are 2.48 Å. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Pr–O bond lengths are 2.61 Å. O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312124
title: Materials Data on Mg2PbO4 (SG:55) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312125
title: Materials Data on Tb3SbO7 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312127
title: Materials Data on Cs2SnO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312128
title: Materials Data on Cd2PbO4 (SG:55) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312129
title: Materials Data on PrSmO2 by Materials Project

description: SmPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Sm–O bond lengths are 2.40 Å. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Pr–O bond lengths are 2.68 Å. O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312130
title: Materials Data on Nb3GeS6 by Materials Project

description: Nb3GeS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.49 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent GeS6 octahedra. All Nb–S bond lengths are 2.50 Å. Ge4+ is bonded to six equivalent S2- atoms to form distorted GeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ge–S bond lengths are 2.68 Å. S2- is bonded to three Nb+2.67+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SNb3Ge trigonal pyramids.
DOI: 10.17188/1312132
title: Materials Data on LiTi3O4 by Materials Project

description: LiTi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.99 Å) and four longer (2.10 Å) Li–O bond lengths. There are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.18 Å) Ti–O bond lengths. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Ti+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Ti+2.33+ atoms to form OLiTi5 octahedra that share corners with six equivalent OLiTi5 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312133
title: Materials Data on Ge2N2O (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312134
title: Materials Data on ScSnRu2 by Materials Project

description: ScRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sn atoms. All Sc–Ru bond lengths are 2.79 Å. All Sc–Sn bond lengths are 3.22 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.79 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ru atoms.
DOI: 10.17188/1312135
title: Materials Data on CaBiO3 by Materials Project

description: CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent BiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.36 Å) and three longer (2.48 Å) Ca–O bond lengths. Bi is bonded to six equivalent O atoms to form distorted BiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.26 Å) and three longer (2.29 Å) Bi–O bond lengths. O is bonded to two equivalent Ca and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids.
DOI: 10.17188/1312136
title: Materials Data on Ti3PO7 by Materials Project

description: Ti3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one P5+ atom.
DOI: 10.17188/1312137
title: Materials Data on Ca2AgSn by Materials Project

description: Ca2AgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Sn atoms. All Ca–Ag bond lengths are 3.28 Å. All Ca–Sn bond lengths are 3.28 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1312138
title: Materials Data on CuSbRh2 by Materials Project

description: Rh2CuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Sb atoms. All Rh–Cu bond lengths are 2.70 Å. All Rh–Sb bond lengths are 2.70 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312139
title: Materials Data on Ta4Ni2C by Materials Project

description: Ta4Ni2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ta–Ni bond lengths are 2.51 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to nine Ta and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.67 Å. C is bonded to six equivalent Ta atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1312140
title: Materials Data on Sc2CuAu by Materials Project

description: Sc2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Sc–Au bond lengths are 2.89 Å. All Sc–Cu bond lengths are 2.89 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1312141
title: Materials Data on RbCaCO3F (SG:189) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312142
title: Materials Data on Sc2CoRu by Materials Project

description: Sc2RuCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Co atoms. All Sc–Ru bond lengths are 2.75 Å. All Sc–Co bond lengths are 2.75 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1312143
title: Materials Data on DyMgAu2 by Materials Project

description: MgDyAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 3.01 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Dy–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Dy atoms.
DOI: 10.17188/1312144
title: Materials Data on BeSiRh2 by Materials Project

description: BeRh2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Be–Rh bond lengths are 2.49 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Si atoms. All Rh–Si bond lengths are 2.49 Å. Si is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312145
title: Materials Data on ScZnPt2 by Materials Project

description: ScPt2Zn 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 Pt2- atoms. All Sc–Pt bond lengths are 2.77 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Zn2+ atoms. All Pt–Zn bond lengths are 2.77 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1312146
title: Materials Data on ScZnRh2 by Materials Project

description: ScRh2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.71 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Zn atoms. All Rh–Zn bond lengths are 2.71 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312147
title: Materials Data on BaHg3 by Materials Project

description: BaHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Hg atoms to form a mixture of distorted corner and face-sharing BaHg12 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.72 Å) Ba–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Ba atoms.
DOI: 10.17188/1312148
title: Materials Data on TaCuRh2 by Materials Project

description: TaRh2Cu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ta–Rh bond lengths are 2.67 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Cu atoms. All Rh–Cu bond lengths are 2.67 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312149
title: Materials Data on DyMgCd2 by Materials Project

description: MgDyCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.13 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.13 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Dy atoms.
DOI: 10.17188/1312150
title: Materials Data on Ta2CrOs by Materials Project

description: Ta2CrOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Os atoms. All Ta–Cr bond lengths are 2.73 Å. All Ta–Os bond lengths are 2.73 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Os atoms. All Cr–Os bond lengths are 3.15 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent Cr atoms.
DOI: 10.17188/1312151
title: Materials Data on Al2NiRu by Materials Project

description: RuNiAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.55 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms.
DOI: 10.17188/1312152
title: Materials Data on LiDy2Os by Materials Project

description: LiDy2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.00 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Os atoms. All Dy–Os bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1312153
title: Materials Data on Ta2CrFe by Materials Project

description: Ta2CrFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All Ta–Cr bond lengths are 2.66 Å. All Ta–Fe bond lengths are 2.66 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1312154
title: Materials Data on Al3Cr by Materials Project

description: CrAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with four equivalent CrAl12 cuboctahedra, corners with eight equivalent AlAl8Cr4 cuboctahedra, edges with eight equivalent CrAl12 cuboctahedra, edges with sixteen equivalent AlAl8Cr4 cuboctahedra, faces with four equivalent CrAl12 cuboctahedra, and faces with fourteen AlAl8Cr4 cuboctahedra. There are four shorter (2.67 Å) and eight longer (2.77 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Cr and eight Al atoms to form AlAl8Cr4 cuboctahedra that share corners with twelve equivalent AlAl8Cr4 cuboctahedra, edges with eight equivalent CrAl12 cuboctahedra, edges with sixteen AlAl8Cr4 cuboctahedra, faces with four equivalent CrAl12 cuboctahedra, and faces with fourteen AlAl8Cr4 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Cr and eight equivalent Al atoms to form AlAl8Cr4 cuboctahedra that share corners with four equivalent AlAl8Cr4 cuboctahedra, corners with eight equivalent CrAl12 cuboctahedra, edges with twenty-four AlAl8Cr4 cuboctahedra, faces with six equivalent CrAl12 cuboctahedra, and faces with twelve AlAl8Cr4 cuboctahedra.
DOI: 10.17188/1312155
title: Materials Data on TaGaRu2 by Materials Project

description: TaRu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.69 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Ga atoms. All Ru–Ga bond lengths are 2.69 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1312156
title: Materials Data on RbF2 (SG:136) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1312157
title: Materials Data on ScNbOs2 by Materials Project

description: ScNbOs2 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 2.77 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Nb–Os bond lengths are 2.77 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Nb2+ atoms.