cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758561
title: Materials Data on CoCu2GeSe4 by Materials Project

description: Cu2CoGeSe4 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ge–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Co2+, two Cu1+, and one Ge4+ atom to form corner-sharing SeCoCu2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Co2+, two Cu1+, and one Ge4+ atom to form corner-sharing SeCoCu2Ge tetrahedra.
DOI: 10.17188/1758562
title: Materials Data on LiPrS2 by Materials Project

description: LiPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.85 Å. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.85 Å) Pr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Li bond lengths are 2.85 Å. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Li bond lengths are 2.85 Å.
DOI: 10.17188/1758563
title: Materials Data on Tb2Nb2S7O30 by Materials Project

description: Tb2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1758564
title: Materials Data on Sr2LiO12 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: 10.17188/1758565
title: Materials Data on TbTh by Materials Project

description: ThTb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Tb atoms to form ThTb6Th6 cuboctahedra that share corners with twelve ThTb6Th6 cuboctahedra, edges with twelve ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent ThTb6Th6 cuboctahedra, and faces with twelve TbTb6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Tb bond lengths are 3.56 Å. In the second Th site, Th is bonded to ten equivalent Th and six Tb atoms to form ThTb6Th10 cuboctahedra that share corners with ten TbTb6Th6 cuboctahedra, corners with twelve ThTb6Th6 cuboctahedra, edges with eight TbTb6Th6 cuboctahedra, edges with sixteen ThTb6Th6 cuboctahedra, faces with sixteen equivalent ThTb6Th10 cuboctahedra, and faces with eighteen TbTb6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.11 Å. All Th–Tb bond lengths are 3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with twelve TbTb6Th6 cuboctahedra, edges with twelve equivalent ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with twelve equivalent ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Th bond lengths are 3.56 Å. All Tb–Tb bond lengths are 3.55 Å. In the third Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.
DOI: 10.17188/1758566
title: Materials Data on PuPaO4 by Materials Project

description: PuPaO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pu–O bond lengths are 2.40 Å. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. O2- is bonded to two equivalent Pu3+ and two equivalent Pa5+ atoms to form a mixture of corner and edge-sharing OPu2Pa2 tetrahedra.
DOI: 10.17188/1758567
title: Materials Data on Cu2GeTe3 by Materials Project

description: Ge1Cu2Te3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six equivalent GeTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Cu–Te bond lengths are 2.57 Å. Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.66–2.75 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.
DOI: 10.17188/1758568
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgPb2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1758569
title: Materials Data on FeHO2 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: 10.17188/1758570
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1758571
title: Materials Data on KRb2AsBr6 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: 10.17188/1758572
title: Materials Data on NaCo(PO3)3 by Materials Project

description: NaCo(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.49 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1758573
title: Materials Data on BaPdS2 by Materials Project

description: BaPdS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.25 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.42 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing SBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1758574
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 tetrahedra that share corners with six FeF6 octahedra, corners with four equivalent LiF5 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.93–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.08–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Fe2+ atoms.
DOI: 10.17188/1758576
title: Materials Data on NdP3(HO2)6 by Materials Project

description: NdP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.66 Å) Nd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.
DOI: 10.17188/1758577
title: Materials Data on Dy4Te7 by Materials Project

description: Dy4Te7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Te+1.71- atoms. There are a spread of Dy–Te bond distances ranging from 3.20–3.26 Å. In the second Dy3+ site, Dy3+ is bonded to seven Te+1.71- atoms to form a mixture of distorted corner, edge, and face-sharing DyTe7 pentagonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.13–3.22 Å. There are four inequivalent Te+1.71- sites. In the first Te+1.71- site, Te+1.71- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeDy5 trigonal bipyramids. In the second Te+1.71- site, Te+1.71- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeDy5 trigonal bipyramids. In the third Te+1.71- site, Te+1.71- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Te+1.71- atoms. All Te–Te bond lengths are 3.09 Å. In the fourth Te+1.71- site, Te+1.71- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.
DOI: 10.17188/1758578
title: Materials Data on Pr4As2S9 by Materials Project

description: Pr4As2S9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.29 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.84–3.04 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing SPr4 tetrahedra. In the fifth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra.
DOI: 10.17188/1758579
title: Materials Data on Li3V3P8O29 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: 10.17188/1758581
title: Materials Data on LiNiO2 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: 10.17188/1758582
title: Materials Data on Cr(ClO)2 by Materials Project

description: CrO2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two CrO2Cl2 clusters. Cr6+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Cr–O bond lengths are 1.59 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1758583
title: Materials Data on LiZn(FeO2)4 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: 10.17188/1758584
title: Materials Data on SnHg3 by Materials Project

description: Hg3Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 12-coordinate geometry to eight Hg and four equivalent Sn atoms. There are a spread of Hg–Hg bond distances ranging from 3.26–3.44 Å. There are a spread of Hg–Sn bond distances ranging from 3.28–3.42 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to eight equivalent Hg and four equivalent Sn atoms. There are two shorter (3.28 Å) and two longer (3.41 Å) Hg–Sn bond lengths. Sn is bonded to twelve Hg atoms to form a mixture of face and corner-sharing SnHg12 cuboctahedra.
DOI: 10.17188/1758585
title: Materials Data on Nd6Al43V4 by Materials Project

description: Nd6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one V, and fifteen Al atoms. The Nd–Nd bond length is 3.47 Å. The Nd–V bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.09–3.53 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.86 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to two equivalent Nd, one V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one V, and seven Al atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one V, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å.