cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752643
title: Materials Data on Ho2Cu(WO4)4 by Materials Project

description: Ho2Cu(WO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Ho–O bond distances ranging from 2.22–2.49 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent WO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 1.79–2.15 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–O bond distances ranging from 2.07–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms.
DOI: 10.17188/1752644
title: Materials Data on Rb2AgSbBr6 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: 10.17188/1752645
title: Materials Data on Ga2CoNi by Materials Project

description: CoNiGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CoNiGa2 ribbons oriented in the (1, 0, 0) direction. Co is bonded in a linear geometry to two equivalent Ga atoms. Both Co–Ga bond lengths are 2.37 Å. Ni is bonded in a linear geometry to two equivalent Ga atoms. Both Ni–Ga bond lengths are 2.29 Å. Ga is bonded in a linear geometry to one Co and one Ni atom.
DOI: 10.17188/1752646
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded to five equivalent S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.02 Å. S2- is bonded in a single-bond geometry to five equivalent Pb2+ atoms.
DOI: 10.17188/1752647
title: Materials Data on Ho4FeSe7 by Materials Project

description: Ho4FeSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–3.27 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.82–3.12 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, a cornercorner with one FeSe6 octahedra, and edges with two equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ho–Se bond distances ranging from 2.78–2.81 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent FeSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with three equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of Ho–Se bond distances ranging from 2.78–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three HoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Fe–Se bond distances ranging from 2.45–2.61 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ho3+ and one Fe2+ atom to form distorted SeHo4Fe trigonal bipyramids that share corners with four equivalent SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, an edgeedge with one SeHo4 tetrahedra, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and two equivalent Fe2+ atoms to form SeHo3Fe2 square pyramids that share a cornercorner with one SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to four Ho3+ atoms to form distorted SeHo4 tetrahedra that share a cornercorner with one SeHo3Fe2 square pyramid, corners with two equivalent SeHo4 tetrahedra, corners with four equivalent SeHo4Fe trigonal bipyramids, and an edgeedge with one SeHo4Fe trigonal bipyramid. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1752648
title: Materials Data on SrLiO3 by Materials Project

description: LiSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.95 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Sr–O bond lengths are 2.76 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Sr atoms.
DOI: 10.17188/1752649
title: Materials Data on Cs2RbAlI6 by Materials Project

description: Cs2RbAlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.45 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.50 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.78 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Al3+ atom.
DOI: 10.17188/1752650
title: Materials Data on K5Sb4 by Materials Project

description: K5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are five shorter (3.75 Å) and one longer (3.79 Å) K–Sb bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.84 Å. In the fifth K1+ site, K1+ is bonded in a square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.58 Å) and two longer (3.59 Å) K–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.87 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms.
DOI: 10.17188/1752651
title: Materials Data on Mg3Sc2N4 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: 10.17188/1752652
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with six MgMg5Cd7 cuboctahedra, edges with twelve CdMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with five MgMg5Cd7 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.13 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.20 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with twelve MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg5Cd7 cuboctahedra, edges with eleven MgMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1752653
title: Materials Data on Sc(SeO5)2 by Materials Project

description: Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom.
DOI: 10.17188/1752654
title: Materials Data on MnZn(GaSe2)4 by Materials Project

description: MnZn(GaSe2)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. The Se–Ga bond length is 2.46 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. The Se–Ga bond length is 2.46 Å.
DOI: 10.17188/1752655
title: Materials Data on Ca4Be2Al2Si9O28 by Materials Project

description: Ca4Be2Al2Si9O28 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.72 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom.
DOI: 10.17188/1752656
title: Materials Data on Li3Fe2P2(CO7)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: 10.17188/1752658
title: Materials Data on K8UCr4(NO12)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: 10.17188/1752659
title: Materials Data on CrInNiS4 by Materials Project

description: NiInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.25 Å) and two longer (2.29 Å) Ni–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) In–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 one Cr3+, one Ni2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Ni2+, and one In3+ atom.
DOI: 10.17188/1752660
title: Materials Data on CaMgCd2 by Materials Project

description: CaMgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaMgCd2 ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.50 Å. Mg is bonded in a linear geometry to two equivalent Cd atoms. Both Mg–Cd bond lengths are 3.20 Å. Cd is bonded in a linear geometry to one Ca and one Mg atom.
DOI: 10.17188/1752661
title: Materials Data on U6Nb4Al43 by Materials Project

description: U6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Nb, and fifteen Al atoms. The U–U bond length is 3.21 Å. The U–Nb bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.07–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Nb, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent NbAl12 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.