cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758334
title: Materials Data on Rb2Mo3(As2O11)2 by Materials Project

description: Rb2Mo3(As2O11)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one As atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom.
DOI: 10.17188/1758335
title: Materials Data on BeZn3O4 by Materials Project

description: BeZn3O4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with twelve ZnO4 tetrahedra. All Be–O bond lengths are 1.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight ZnO4 tetrahedra. All Zn–O bond lengths are 2.00 Å. O2- is bonded to one Be2+ and three Zn2+ atoms to form corner-sharing OBeZn3 tetrahedra.
DOI: 10.17188/1758336
title: Materials Data on KAl(SO10)2 by Materials Project

description: KAlO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one KAlO12 framework. In the KAlO12 framework, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 3.33 Å. Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom.
DOI: 10.17188/1758337
title: Materials Data on LiVBO4 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: 10.17188/1758338
title: Materials Data on Li3(FeO3)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: 10.17188/1758339
title: Materials Data on Sr(ClO3)2 by Materials Project

description: Sr(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Sr(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.34 Å. The O–Cl bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent O atoms. Both O–O bond lengths are 1.80 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr and two equivalent O atoms. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1758340
title: Materials Data on LiV4OF11 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: 10.17188/1758341
title: Materials Data on NiTeO3 by Materials Project

description: NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with eight equivalent TeO6 octahedra and corners with two equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and corners with eight equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two equivalent Te4+ atoms to form distorted corner-sharing ONi2Te2 trigonal pyramids.
DOI: 10.17188/1758342
title: Materials Data on TaNbW2 by Materials Project

description: TaNbW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbW2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.35 Å. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.28 Å. W is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.17188/1758343
title: Materials Data on CoAs2S6(NF3)6 by Materials Project

description: Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length is 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1758344
title: Materials Data on V6O7F5 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: 10.17188/1758345
title: Materials Data on RbVCuF6 by Materials Project

description: RbVCuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.31 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–F bond distances ranging from 1.93–1.98 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–F bond distances ranging from 1.90–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom.
DOI: 10.17188/1758346
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.43–3.47 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY10Mg2 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.59 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.61 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with six YY6Mg6 cuboctahedra, edges with twelve MgY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are four shorter (3.51 Å) and two longer (3.52 Å) Y–Y bond lengths. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with ten MgY8Mg4 cuboctahedra, and faces with ten YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY10Mg2 cuboctahedra, faces with four MgY8Mg4 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å.
DOI: 10.17188/1758347
title: Materials Data on Fe5O7F3 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: 10.17188/1758348
title: Materials Data on Ni3Pt by Materials Project

description: Ni3Pt is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent PtNi12 cuboctahedra, corners with eight equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are eight shorter (2.57 Å) and four longer (2.58 Å) Pt–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with four equivalent NiNi8Pt4 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six equivalent PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra.
DOI: 10.17188/1758349
title: Materials Data on ScReGe2 by Materials Project

description: ScReGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to four Re and eight Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.12–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Re and seven Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.15–3.25 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–2.99 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to five Sc, one Re, and six Ge atoms. The Re–Re bond length is 2.70 Å. There are a spread of Re–Ge bond distances ranging from 2.49–2.72 Å. In the second Re site, Re is bonded to four Sc, two equivalent Re, and six Ge atoms to form a mixture of edge and face-sharing ReSc4Re2Ge6 cuboctahedra. There are a spread of Re–Ge bond distances ranging from 2.61–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Re atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Re atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Re, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1758350
title: Materials Data on Pb3Se2(BrO3)2 by Materials Project

description: Pb3(SeO3)2Br2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and two Pb3(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Pb3(SeO3)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.79 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.74 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Se2- atom.
DOI: 10.17188/1758352
title: Materials Data on Co3O5F 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: 10.17188/1758353
title: Materials Data on Ba3WCl2O5 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: 10.17188/1758354
title: Materials Data on YFe(WO4)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: 10.17188/1758356
title: Materials Data on Li8MnNi7O16 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: 10.17188/1758358
title: Materials Data on Li2CrCoO4 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: 10.17188/1758359
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with eight equivalent MgMg2Zn8 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.88–3.10 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Zn atoms to form distorted MgMg2Zn8 cuboctahedra that share corners with four equivalent ZnMg6Zn6 cuboctahedra, corners with twelve MgMg2Zn8 cuboctahedra, edges with nine MgMg4Zn8 cuboctahedra, faces with eight MgMg4Zn8 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.95 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with fourteen MgMg2Zn8 cuboctahedra, an edgeedge with one MgMg2Zn8 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. All Mg–Zn bond lengths are 2.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with ten MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with eight MgMg4Zn8 cuboctahedra. There are two shorter (2.92 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg and two equivalent Zn atoms.
DOI: 10.17188/1758360
title: Materials Data on Cs2AlAgBr6 by Materials Project

description: Cs2AgAlBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.91 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.56 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Al3+ atom.