cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728144
title: Materials Data on Ca2H26I4O13 by Materials Project

description: Ca2(H2O)13(I)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydriodic acid molecules and four Ca2(H2O)13 clusters. In each Ca2(H2O)13 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1728145
title: Materials Data on Ce2TiCo16 by Materials Project

description: Ce2TiCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ti and nineteen Co atoms. The Ce–Ti bond length is 3.10 Å. There are a spread of Ce–Co bond distances ranging from 2.77–3.23 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.92–3.28 Å. Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Ti–Co bond distances ranging from 2.31–2.69 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, two equivalent Ti, and eight Co atoms to form distorted CoCe2Ti2Co8 cuboctahedra that share corners with fourteen CoCe3Co9 cuboctahedra, edges with six CoCe3TiCo8 cuboctahedra, and faces with ten CoCe2Ti2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.42 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 2-coordinate geometry to one Ce, one Ti, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.55–2.73 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Ti, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.56 Å. In the fourth Co site, Co is bonded to three Ce and nine Co atoms to form distorted CoCe3Co9 cuboctahedra that share corners with fifteen CoCe2Ti2Co8 cuboctahedra, edges with eight CoCe2Ti2Co8 cuboctahedra, and faces with ten CoCe3Co9 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to three Ce, one Ti, and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3TiCo8 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the sixth Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2Ti2Co8 cuboctahedra, edges with six CoCe3TiCo8 cuboctahedra, and faces with ten CoCe2Ti2Co8 cuboctahedra.
DOI: 10.17188/1728146
title: Materials Data on Li3V2(GeO5)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: 10.17188/1728147
title: Materials Data on ErMn2 by Materials Project

description: ErMn2 is Hexagonal Laves structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Er–Er bond distances ranging from 3.06–3.19 Å. There are a spread of Er–Mn bond distances ranging from 2.90–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are one shorter (3.14 Å) and two longer (3.16 Å) Er–Er bond lengths. There are a spread of Er–Mn bond distances ranging from 2.90–3.08 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.64 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.66 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.69 Å) Mn–Mn bond lengths.
DOI: 10.17188/1728148
title: Materials Data on W2C 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: 10.17188/1728150
title: Materials Data on FeBiO3 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: 10.17188/1728151
title: Materials Data on Na2Si4NiO10 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: 10.17188/1728152
title: Materials Data on TbNiGe by Materials Project

description: TbNiGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Tb–Ni bond distances ranging from 2.97–3.24 Å. There are a spread of Tb–Ge bond distances ranging from 3.00–3.21 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Tb, one Ni, and three equivalent Ge atoms. The Ni–Ni bond length is 2.72 Å. There are two shorter (2.42 Å) and one longer (2.64 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.77 Å.
DOI: 10.17188/1728153
title: Materials Data on Y4ZnGa3 by Materials Project

description: Y4ZnGa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to one Zn and six Ga atoms. The Y–Zn bond length is 3.13 Å. There are four shorter (3.06 Å) and two longer (3.19 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Zn and five Ga atoms. Both Y–Zn bond lengths are 3.14 Å. There are four shorter (3.06 Å) and one longer (3.11 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.06–3.19 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to four equivalent Zn and three Ga atoms. All Y–Zn bond lengths are 3.07 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Ga bond lengths. Zn is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Zn–Ga bond lengths are 2.71 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Zn atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms.
DOI: 10.17188/1728154
title: Materials Data on Cs2NaTaI6 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: 10.17188/1728155
title: Materials Data on Ho2Ge4Pd by Materials Project

description: Ho2PdGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.98–3.14 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Ho–Pd bond lengths are 3.20 Å. There are a spread of Ho–Ge bond distances ranging from 3.10–3.47 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.44–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted rectangular see-saw-like geometry to four Ho and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two equivalent Pd atoms.
DOI: 10.17188/1728157
title: Materials Data on RbF3 by Materials Project

description: RbF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.32 Å. In the fourth Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.76 Å. In the second F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.76 Å. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.75 Å. In the fourth F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.75 Å. In the fifth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the sixth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the seventh F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the eighth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the ninth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the tenth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the eleventh F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the twelfth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids.
DOI: 10.17188/1728158
title: Materials Data on TlCu3PbSe4 by Materials Project

description: Cu3TlPbSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Tl1+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.64 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.76 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu+1.67+, one Tl1+, and one Pb2+ atom.
DOI: 10.17188/1728159
title: Materials Data on Sb3TeClO6 by Materials Project

description: Sb3TeO6Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sb3TeO6Cl sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.21 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.18 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.17 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. Both Te–Cl bond lengths are 3.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sb3+, two equivalent Te4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. Cl1- is bonded in a 8-coordinate geometry to two equivalent Te4+ and one O2- atom.
DOI: 10.17188/1728160
title: Materials Data on Na2Pd(S4O13)2 by Materials Project

description: Na2Pd(S4O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are four 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 NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.63 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1728162
title: Materials Data on Mg(CO3)2 by Materials Project

description: Mg(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.29 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a linear geometry to one Mg and one C atom. In the third O site, O is bonded in a linear geometry to one Mg and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Mg and one C atom.
DOI: 10.17188/1728163
title: Materials Data on AlNi6Ge by Materials Project

description: Ni6AlGe is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ge bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.51 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.