cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280241
title: Materials Data on SrH4(ClO)2 by Materials Project

description: SrH4(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two SrH4(OCl)2 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Sr–O bond lengths. There are two shorter (2.99 Å) and two longer (3.03 Å) Sr–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 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. O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one H1+ atom.
DOI: 10.17188/1280242
title: Materials Data on NiSeO3 (SG:15) 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: 10.17188/1280243
title: Materials Data on KPH2SO3 by Materials Project

description: KPH2SO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent S2- and five O2- atoms. There are three shorter (3.36 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.98 Å. There is one shorter (1.55 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1280244
title: Materials Data on BaHBrO by Materials Project

description: BaHOBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and five equivalent Br1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ba–O bond lengths. There are two shorter (3.52 Å) and three longer (3.53 Å) Ba–Br bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one H1+ atom. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1280245
title: Materials Data on RbHO by Materials Project

description: RbOH crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one RbOH ribbon oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.77 Å) and two longer (2.94 Å) Rb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one H1+ atom.
DOI: 10.17188/1280246
title: Materials Data on Ba3(H6Ir)2 by Materials Project

description: Ba3Ir2H12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share edges with twelve BaH12 cuboctahedra and edges with six equivalent IrH6 octahedra. All Ba–H bond lengths are 3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, edges with three equivalent BaH12 cuboctahedra, faces with three equivalent BaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. There are a spread of Ba–H bond distances ranging from 2.77–2.98 Å. Ir3+ is bonded to six H1- atoms to form IrH6 octahedra that share edges with three equivalent BaH12 cuboctahedra and faces with four equivalent BaH12 cuboctahedra. There is three shorter (1.68 Å) and three longer (1.70 Å) Ir–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Ba2+ and one Ir3+ atom. In the second H1- site, H1- is bonded to three Ba2+ and one Ir3+ atom to form a mixture of distorted corner and edge-sharing HBa3Ir tetrahedra.
DOI: 10.17188/1280247
title: Materials Data on CuH6(NO)4 by Materials Project

description: CuH6(NO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuH6(NO)4 ribbon oriented in the (1, 0, 0) direction. Cu2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Cu–N bond lengths. Both Cu–O bond lengths are 2.58 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Cu2+ and two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1280248
title: Materials Data on MnBiO3 (SG:14) 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: 10.17188/1280249
title: Materials Data on ZnH4(BrO)2 by Materials Project

description: (ZnBr3)2Zn(H2O)6 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two ZnBr3 clusters and two zinc hexahydrate molecules. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1280250
title: Materials Data on Mg3ReH7 by Materials Project

description: Mg3ReH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four H atoms. There are one shorter (1.93 Å) and three longer (2.24 Å) Mg–H bond lengths. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.15 Å. Re is bonded in an octahedral geometry to six equivalent H atoms. All Re–H bond lengths are 1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Mg and one Re atom. In the second H site, H is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1280251
title: Materials Data on H4IN by Materials Project

description: NH4I is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydriodic acid molecules.
DOI: 10.17188/1280252
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1280253
title: Materials Data on ZnH2SO5 by Materials Project

description: ZnH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280254
title: Materials Data on Mg3Sn by Materials Project

description: Mg3Sn is Uranium Silicide-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with fourteen equivalent MgMg8Sn4 cuboctahedra, edges with six equivalent SnMg12 cuboctahedra, edges with twelve equivalent MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. There are a spread of Mg–Sn bond distances ranging from 3.12–3.23 Å. Sn is bonded to twelve equivalent Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg8Sn4 cuboctahedra, edges with eighteen equivalent MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Sn4 cuboctahedra.
DOI: 10.17188/1280255
title: Materials Data on Li2HIO by Materials Project

description: Li2I(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent O2- and two equivalent I1- atoms. Both Li–O bond lengths are 1.97 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–I bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. I1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1280256
title: Materials Data on Ca4Mg3H14 by Materials Project

description: Ca4Mg3H14 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.33 Å) and six longer (2.47 Å) Ca–H bond lengths. Mg2+ is bonded in a 5-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.83–2.41 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to three Ca2+ and one Mg2+ atom to form distorted HCa3Mg tetrahedra that share corners with fourteen HCa4 tetrahedra, corners with two equivalent HCa2Mg3 trigonal bipyramids, edges with four HCa4 tetrahedra, and edges with two equivalent HCa2Mg3 trigonal bipyramids. In the second H1- site, H1- is bonded to four Ca2+ atoms to form HCa4 tetrahedra that share corners with ten HCa4 tetrahedra, corners with six equivalent HCa2Mg3 trigonal bipyramids, and edges with eight HCa4 tetrahedra. In the third H1- site, H1- is bonded to two equivalent Ca2+ and three equivalent Mg2+ atoms to form distorted HCa2Mg3 trigonal bipyramids that share corners with ten HCa4 tetrahedra, corners with four equivalent HCa2Mg3 trigonal bipyramids, edges with four equivalent HCa3Mg tetrahedra, and faces with two equivalent HCa2Mg3 trigonal bipyramids. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1280257
title: Materials Data on Yb4Mg4Fe3H22 by Materials Project

description: Yb4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.84 Å) and three longer (2.02 Å) Mg–H bond length. Yb2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Yb–H bond distances ranging from 2.36–2.71 Å. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Yb2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+, two equivalent Yb2+, and one Fe2+ atom. In the third H1- site, H1- is bonded to one Mg2+ and three equivalent Yb2+ atoms to form distorted edge-sharing HYb3Mg tetrahedra.
DOI: 10.17188/1280258
title: Materials Data on Cs2P2H2O7 by Materials Project

description: Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1280259
title: Materials Data on Fe2(CO)9 by Materials Project

description: Fe2(CO)9 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six formaldehyde molecules and four Fe(CO)3 clusters. In each Fe(CO)3 cluster, Fe3+ is bonded in a 3-coordinate geometry to three equivalent C+1.33+ atoms. All Fe–C bond lengths are 1.82 Å. C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1280260
title: Materials Data on Gd2O3 by Materials Project

description: Gd2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Gd–O bond distances ranging from 2.26–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.81 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Gd3+ atoms to form distorted OGd5 trigonal bipyramids that share corners with seven OGd4 tetrahedra, corners with two equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with three OGd4 tetrahedra, edges with two equivalent OGd5 trigonal bipyramids, and edges with three equivalent OGd4 trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share a cornercorner with one OGd6 octahedra, corners with four OGd4 tetrahedra, corners with five equivalent OGd5 trigonal bipyramids, corners with three equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with two equivalent OGd4 tetrahedra, and an edgeedge with one OGd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the third O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with two equivalent OGd6 octahedra, corners with four OGd4 tetrahedra, corners with two equivalent OGd5 trigonal bipyramids, corners with six equivalent OGd4 trigonal pyramids, an edgeedge with one OGd6 octahedra, an edgeedge with one OGd4 tetrahedra, and edges with two equivalent OGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 trigonal pyramids that share a cornercorner with one OGd6 octahedra, corners with nine OGd4 tetrahedra, corners with two equivalent OGd5 trigonal bipyramids, corners with two equivalent OGd4 trigonal pyramids, edges with three equivalent OGd5 trigonal bipyramids, and edges with two equivalent OGd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the fifth O2- site, O2- is bonded to six Gd3+ atoms to form OGd6 octahedra that share corners with six OGd4 tetrahedra, corners with two equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with six OGd4 tetrahedra, and edges with four equivalent OGd5 trigonal bipyramids.
DOI: 10.17188/1280261
title: Materials Data on MoP4C5S3O5 by Materials Project

description: Mo(CO)5P4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and eight Mo(CO)5 clusters. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1280262
title: Materials Data on U(GaFe)6 by Materials Project

description: UFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, four Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.63 Å. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one U, six Fe, and three Ga atoms. There are one shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one U, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.65 Å.