cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754101
title: Materials Data on Cs2ScHgCl6 by Materials Project

description: Cs2ScHgCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.97 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1754102
title: Materials Data on B4N2O11 by Materials Project

description: B4NO10NO crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules and two B4NO10 clusters. In each B4NO10 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.47 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.38 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1754103
title: Materials Data on Cr(PO3)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: 10.17188/1754104
title: Materials Data on Nd2ZrS5 by Materials Project

description: Nd2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.05 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.56–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form distorted SNd2Zr2 trigonal pyramids that share corners with four equivalent SNd4Zr square pyramids, corners with four SNd4Zr trigonal bipyramids, corners with six equivalent SNd2Zr2 trigonal pyramids, an edgeedge with one SNd4Zr square pyramid, edges with four SNd4Zr trigonal bipyramids, and an edgeedge with one SNd2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr trigonal bipyramids that share corners with five equivalent SNd4Zr square pyramids, corners with five SNd4Zr trigonal bipyramids, corners with four equivalent SNd2Zr2 trigonal pyramids, edges with two equivalent SNd4Zr square pyramids, edges with four equivalent SNd4Zr trigonal bipyramids, and edges with four equivalent SNd2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr square pyramids that share corners with nine SNd4Zr trigonal bipyramids, corners with eight equivalent SNd2Zr2 trigonal pyramids, edges with two equivalent SNd4Zr square pyramids, edges with three SNd4Zr trigonal bipyramids, edges with two equivalent SNd2Zr2 trigonal pyramids, and a faceface with one SNd4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr trigonal bipyramids that share corners with four equivalent SNd4Zr square pyramids, corners with five SNd4Zr trigonal bipyramids, corners with four equivalent SNd2Zr2 trigonal pyramids, an edgeedge with one SNd4Zr square pyramid, edges with four equivalent SNd4Zr trigonal bipyramids, edges with four equivalent SNd2Zr2 trigonal pyramids, and a faceface with one SNd4Zr square pyramid.
DOI: 10.17188/1754105
title: Materials Data on NbVP by Materials Project

description: NbVP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.58–2.77 Å. V is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of V–P bond distances ranging from 2.38–2.49 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent V atoms.
DOI: 10.17188/1754106
title: Materials Data on Li4Nb3Fe3(NiO8)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: 10.17188/1754107
title: Materials Data on Sr2ZnWO6 by Materials Project

description: Sr2ZnWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.20 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom.
DOI: 10.17188/1754108
title: Materials Data on Cr4CdFeS8 by Materials Project

description: Cr4FeCdS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.35 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SCr3Fe trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form distorted SCr3Fe trigonal pyramids that share corners with nine equivalent SCr3Cd tetrahedra, corners with three equivalent SCr3Fe trigonal pyramids, and edges with three equivalent SCr3Fe trigonal pyramids.
DOI: 10.17188/1754109
title: Materials Data on FeOF 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: 10.17188/1754110
title: Materials Data on V2Ni(PO4)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: 10.17188/1754111
title: Materials Data on NaLa6Ga3S14 by Materials Project

description: NaLa6Ga3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share faces with two equivalent GaS6 octahedra. There are three shorter (2.69 Å) and three longer (2.75 Å) Na–S bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.32 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.26 Å) and three longer (2.30 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.26 Å) and three longer (2.30 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share faces with two equivalent NaS6 octahedra. There are three shorter (2.48 Å) and three longer (2.62 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to one Na1+, three La3+, and one Ga3+ atom to form distorted SNaLa3Ga square pyramids that share corners with three SLa3Ga tetrahedra and faces with two equivalent SNaLa3Ga square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Na1+, four La3+, and one Ga3+ atom. In the fifth S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the sixth S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra.
DOI: 10.17188/1754112
title: Materials Data on Eu2Si4Pd3Au by Materials Project

description: Eu2Pd3AuSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with four equivalent AuSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with two equivalent AuSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.26 Å) Eu–Si bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Pd–Si bond lengths are 2.53 Å. Au5+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Au–Si bond lengths are 2.53 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, two equivalent Pd2+, two equivalent Au5+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, four equivalent Pd2+, and one Si4- atom.
DOI: 10.17188/1754113
title: Materials Data on NdFeC6(N3O2)2 by Materials Project

description: FeNd(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four iron molecules; and four Nd(CN)6 clusters. In each Nd(CN)6 cluster, Nd3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.45 Å) and two longer (2.52 Å) Nd–N bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Nd3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Nd3+ and one C+3.33+ atom.
DOI: 10.17188/1754114
title: Materials Data on Ba2YV3O8 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: 10.17188/1754115
title: Materials Data on BaRuN2 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: 10.17188/1754117
title: Materials Data on Al2FeN3 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: 10.17188/1754118
title: Materials Data on Li4NbFe(TeO6)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: 10.17188/1754119
title: Materials Data on Li3Co3(PO4)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: 10.17188/1754120
title: Materials Data on Ba2HgAu by Materials Project

description: Ba2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuHg ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Au and one Hg atom. The Ba–Au bond length is 3.18 Å. The Ba–Hg bond length is 3.72 Å. Au is bonded in a linear geometry to two equivalent Ba atoms. Hg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1754121
title: Materials Data on Y(FeO2)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: 10.17188/1754122
title: Materials Data on LaTh3Ru8 by Materials Project

description: Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.
DOI: 10.17188/1754123
title: Materials Data on AgPHNO2 by Materials Project

description: AgPNHO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Ag–N bond length is 2.27 Å. There are a spread of Ag–O bond distances ranging from 2.22–2.73 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.63 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.73 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.74 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, two P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one P5+ atom.
DOI: 10.17188/1754124
title: Materials Data on K2RbAlBr6 by Materials Project

description: RbK2AlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 4.08 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Al3+ atom.