cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704991
title: Materials Data on Sr4Mn3O10 by Materials Project

description: Sr4Mn3O10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.81–2.16 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mn–O bond distances ranging from 1.81–2.15 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms.
DOI: 10.17188/1704992
title: Materials Data on Cr3N2 by Materials Project

description: Cr2NCrN crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Cr2N sheets oriented in the (0, 0, 1) direction and two CrN sheets oriented in the (0, 0, 1) direction. In each Cr2N sheet, Cr2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Cr–N bond lengths are 2.01 Å. N3- is bonded to six equivalent Cr2+ atoms to form edge-sharing NCr6 octahedra. In each CrN sheet, Cr2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.77 Å. N3- is bonded in a trigonal planar geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1704993
title: Materials Data on K3WS3ClO 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: 10.17188/1704994
title: Materials Data on Na5NpO6 by Materials Project

description: Na5NpO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are four shorter (2.41 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.37 Å) and two longer (2.79 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.02 Å) and four longer (2.06 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Np7+ atom to form a mixture of distorted corner and edge-sharing ONa5Np octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Np7+ atom.
DOI: 10.17188/1704995
title: Materials Data on Tb5SbAu2 by Materials Project

description: Tb5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au and two equivalent Sb atoms to form corner-sharing TbSb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Au bond lengths are 3.17 Å. Both Tb–Sb bond lengths are 3.26 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Tb–Au bond lengths. Both Tb–Sb bond lengths are 3.38 Å. Au is bonded in a 8-coordinate geometry to eight Tb atoms. Sb is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1704996
title: Materials Data on U2BiSb2 by Materials Project

description: U2BiSb2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one U2BiSb2 sheet oriented in the (0, 0, 1) direction. U is bonded to four equivalent U, one Bi, and one Sb atom to form UU4BiSb octahedra that share corners with five equivalent UU4BiSb octahedra, edges with four equivalent UU4BiSb octahedra, edges with four equivalent BiU2Bi4 octahedra, and edges with four equivalent SbUSb4 square pyramids. The corner-sharing octahedral tilt angles are 0°. All U–U bond lengths are 2.92 Å. The U–Bi bond length is 3.29 Å. The U–Sb bond length is 3.20 Å. Bi is bonded to two equivalent U and four equivalent Bi atoms to form BiU2Bi4 octahedra that share corners with four equivalent BiU2Bi4 octahedra, corners with two equivalent SbUSb4 square pyramids, edges with four equivalent BiU2Bi4 octahedra, and edges with eight equivalent UU4BiSb octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Bi bond lengths are 2.92 Å. Sb is bonded to one U and four equivalent Sb atoms to form SbUSb4 square pyramids that share a cornercorner with one BiU2Bi4 octahedra, corners with four equivalent SbUSb4 square pyramids, edges with four equivalent UU4BiSb octahedra, and edges with four equivalent SbUSb4 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.92 Å.
DOI: 10.17188/1704997
title: Materials Data on Li8(CoO2)5 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: 10.17188/1704998
title: Materials Data on YO2 by Materials Project

description: YO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.25 Å) and two longer (2.33 Å) Y–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms.
DOI: 10.17188/1704999
title: Materials Data on Sr2(FeO2)3 by Materials Project

description: Sr2(FeO2)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms.
DOI: 10.17188/1705000
title: Materials Data on Ti2SiC by Materials Project

description: Ti2SiC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.70 Å. All Ti–C bond lengths are 2.12 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six equivalent Ti4+ atoms to form edge-sharing CTi6 octahedra.
DOI: 10.17188/1705001
title: Materials Data on Sm2Fe3Ru by Materials Project

description: Sm2RuFe3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to three equivalent Ru and nine equivalent Fe atoms. All Sm–Ru bond lengths are 3.07 Å. There are six shorter (3.09 Å) and three longer (3.13 Å) Sm–Fe bond lengths. Ru is bonded to six equivalent Sm and six equivalent Fe atoms to form RuSm6Fe6 cuboctahedra that share corners with six equivalent RuSm6Fe6 cuboctahedra, corners with twelve equivalent FeSm6Fe4Ru2 cuboctahedra, edges with six equivalent RuSm6Fe6 cuboctahedra, and faces with eighteen equivalent FeSm6Fe4Ru2 cuboctahedra. All Ru–Fe bond lengths are 2.67 Å. Fe is bonded to six equivalent Sm, two equivalent Ru, and four equivalent Fe atoms to form FeSm6Fe4Ru2 cuboctahedra that share corners with four equivalent RuSm6Fe6 cuboctahedra, corners with fourteen equivalent FeSm6Fe4Ru2 cuboctahedra, edges with six equivalent FeSm6Fe4Ru2 cuboctahedra, faces with six equivalent RuSm6Fe6 cuboctahedra, and faces with twelve equivalent FeSm6Fe4Ru2 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å.
DOI: 10.17188/1705002
title: Materials Data on Nd5Mn8(PbO8)3 by Materials Project

description: Nd5Mn8(PbO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.79 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.77 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.67 Å. Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with three equivalent PbO12 cuboctahedra, and faces with five NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent PbO12 cuboctahedra, faces with six NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.85 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Nd3+, two equivalent Mn+3.38+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nd3+, two equivalent Mn+3.38+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1705004
title: Materials Data on Sn(WO3)18 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: 10.17188/1705005
title: Materials Data on CaZn3 by Materials Project

description: CaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Zn atoms to form a mixture of distorted face and corner-sharing CaZn12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.21 Å) Ca–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to four equivalent Ca and six equivalent Zn atoms. There are two shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths.
DOI: 10.17188/1705006
title: Materials Data on Zr5Sb3Se by Materials Project

description: Zr5Sb3Se crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the third Zr+2.20+ site, Zr+2.20+ is bonded to six Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zr–Sb bond lengths are 3.05 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. Se2- is bonded to six Zr+2.20+ atoms to form face-sharing SeZr6 octahedra.
DOI: 10.17188/1705007
title: Materials Data on ZrVCuS4 by Materials Project

description: ZrVCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr2+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent VS6 octahedra. All Zr–S bond lengths are 2.57 Å. V5+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) V–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.28 Å) and two longer (2.29 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr2+, one V5+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr2+, two equivalent V5+, and one Cu1+ atom.
DOI: 10.17188/1705008
title: Materials Data on Na3BiF6 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: 10.17188/1705009
title: Materials Data on Pr3MgAl2 by Materials Project

description: MgPr3Al2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Mg–Pr bond lengths are 3.39 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Pr–Al bond lengths are 3.22 Å. In the second Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pr–Al bond lengths are 3.30 Å. Al is bonded in a body-centered cubic geometry to eight Pr atoms.
DOI: 10.17188/1705010
title: Materials Data on Ta3(CuS3)2 by Materials Project

description: TaCuS2Ta2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CuS4 sheets oriented in the (0, 0, 1) direction and two TaCuS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CuS4 sheet, there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In each TaCuS2 sheet, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms.
DOI: 10.25345/c54r4v
title: MassIVE MSV000086788 - Apo Myoglobin ECD Equine Broadband
title: Broadband ECD of equine apo myoglobin. Data collected to study internal fragmentation of protein sequences.
DOI: 10.17188/1705011
title: Materials Data on Li2VP2O7 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: 10.17188/1705012
title: Materials Data on LiMnP2O7 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: 10.17188/1705013
title: Materials Data on AlV6Sb by Materials Project

description: V6AlSb crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Al, and two equivalent Sb atoms. There are one shorter (2.33 Å) and one longer (2.55 Å) V–V bond lengths. Both V–Al bond lengths are 2.70 Å. Both V–Sb bond lengths are 2.75 Å. Al is bonded to twelve equivalent V atoms to form AlV12 cuboctahedra that share edges with six equivalent AlV12 cuboctahedra and faces with eight equivalent SbV12 cuboctahedra. Sb is bonded to twelve equivalent V atoms to form SbV12 cuboctahedra that share edges with six equivalent SbV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra.