cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317279
title: Materials Data on RbPdBr3 by Materials Project

description: RbPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.70–3.78 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.64 Å) and five longer (2.65 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.
DOI: 10.17188/1317280
title: Materials Data on RbSnF3 by Materials Project

description: RbSnF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one RbSnF3 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.37 Å. Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.10–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317281
title: Materials Data on RbInCl3 by Materials Project

description: RbInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.79–3.91 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.72 Å) and four longer (2.73 Å) In–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317282
title: Materials Data on RbCuBr3 by Materials Project

description: RbCuBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CuBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.65–3.68 Å. Cu2+ is bonded to six Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.59 Å) and two longer (2.60 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1317283
title: Materials Data on RbCaCl3 by Materials Project

description: RbCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.77–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.71 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317284
title: Materials Data on RbCaBr3 by Materials Project

description: RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.98–4.14 Å. Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.86–2.88 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317285
title: Materials Data on RbAgCl3 by Materials Project

description: RbAgCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent AgCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.60–3.71 Å. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ag–Cl bond lengths are 2.58 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1317286
title: Materials Data on RbAgBr3 by Materials Project

description: RbAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.77–3.92 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.72 Å) and two longer (2.73 Å) Ag–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Ag2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrRb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Ag2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrRb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Ag2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrRb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.
DOI: 10.17188/1317287
title: Materials Data on KHfO3 by Materials Project

description: KHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.94–2.98 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms.
DOI: 10.17188/1317288
title: Materials Data on LiSnCl3 by Materials Project

description: LiSnCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–Cl bond distances ranging from 2.50–2.72 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Sn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Sn2+ atom.
DOI: 10.17188/1317289
title: Materials Data on KGeCl3 by Materials Project

description: KGeCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.69–3.89 Å. Ge2+ is bonded to six Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Cl bond distances ranging from 2.44–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317290
title: Materials Data on InGeCl3 by Materials Project

description: InGeCl3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InGeCl3 sheet oriented in the (0, 0, 1) direction. In1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.01–3.08 Å. Ge2+ is bonded in a 6-coordinate geometry to five Cl1- atoms. There are a spread of Ge–Cl bond distances ranging from 2.41–3.16 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one In1+ and one Ge2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317291
title: Materials Data on CsTlF3 by Materials Project

description: CsTlF3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.31–3.45 Å. Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tl–F bond lengths are 2.39 Å. F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.
DOI: 10.17188/1317292
title: Materials Data on CsTlF3 by Materials Project

description: CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.
DOI: 10.17188/1317293
title: Materials Data on MnInF3 by Materials Project

description: InMnF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1317294
title: Materials Data on CsSrBr3 by Materials Project

description: CsSrBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SrBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.17–4.38 Å. Sr2+ is bonded to six Br1- atoms to form SrBr6 octahedra that share corners with six equivalent SrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (3.02 Å) and one longer (3.03 Å) Sr–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317295
title: Materials Data on CsSnF3 by Materials Project

description: CsSnF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.75 Å. Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.12–2.61 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1317296
title: Materials Data on RbSeBr3 by Materials Project

description: RbSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Rb–Se bond lengths are 4.02 Å. There are a spread of Rb–Br bond distances ranging from 3.49–3.99 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Rb and four Br atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Rb and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Rb and one Se atom to form a mixture of distorted edge and corner-sharing BrRb3Se trigonal pyramids.
DOI: 10.17188/1317297
title: Materials Data on Ta2Se3 by Materials Project

description: Ta2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.53–2.75 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.58–3.03 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ta3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.
DOI: 10.17188/1317298
title: Materials Data on CsPdBr3 by Materials Project

description: CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.66 Å) and five longer (2.67 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.
DOI: 10.17188/1317299
title: Materials Data on CsPdBr3 by Materials Project

description: CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pd–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.