cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317300
title: Materials Data on CsScBr3 by Materials Project

description: CsScBr3 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 ScBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.86–3.95 Å. Sc2+ is bonded to six Br1- atoms to form ScBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sc–Br bond lengths are 2.76 Å. 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 Sc2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.
DOI: 10.17188/1317301
title: Materials Data on CsNaF3 by Materials Project

description: CsNaF3 is Pb (Zr_0.50 Ti_0.48) O_3 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 NaF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.08–3.39 Å. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Na–F bond distances ranging from 2.28–2.31 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 Na atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms.
DOI: 10.17188/1317302
title: Materials Data on CsInI3 by Materials Project

description: CsInI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent InI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.32–4.42 Å. In2+ is bonded to six I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–I bond distances ranging from 3.06–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317303
title: Materials Data on CsInF3 by Materials Project

description: CsInF3 is (Cubic) Perovskite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent InF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.29–3.33 Å. In2+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All In–F bond lengths are 2.34 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317304
title: Materials Data on CsInBr3 by Materials Project

description: CsInBr3 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 InBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.04–4.13 Å. In2+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Br bond distances ranging from 2.88–2.90 Å. 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 In2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317305
title: Materials Data on RbCaCl3 by Materials Project

description: RbCaCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.33 Å) and three longer (3.57 Å) Rb–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.74 Å) and three longer (2.76 Å) Ca–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317306
title: Materials Data on RbCaI3 by Materials Project

description: RbCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve I1- atoms to form distorted RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Rb–I bond distances ranging from 4.31–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–I bond distances ranging from 3.09–3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317307
title: Materials Data on CsCaI3 by Materials Project

description: CsCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.34–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–I bond distances ranging from 3.10–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317308
title: Materials Data on CsAgBr3 by Materials Project

description: CsAgBr3 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 AgBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.83–3.94 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 CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 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 Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 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 Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.
DOI: 10.17188/1317309
title: Materials Data on BaZrSe3 by Materials Project

description: BaZrSe3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with twelve equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with eight equivalent ZrSe6 octahedra. There are a spread of Ba–Se bond distances ranging from 3.63–3.88 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent ZrSe6 octahedra and faces with eight equivalent BaSe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Zr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1317310
title: Materials Data on BaHfS3 by Materials Project

description: BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with eight equivalent HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.48–3.61 Å. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six equivalent HfS6 octahedra and faces with eight equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Hf–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1317311
title: Materials Data on MgAgF3 by Materials Project

description: AgMgF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mg–F bond length. Ag1+ is bonded to twelve F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.79–2.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Ag1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1317312
title: Materials Data on NiBiO3 by Materials Project

description: BiNiO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni3+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1317313
title: Materials Data on NiAgF3 by Materials Project

description: AgNiF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ni–F bond lengths are 2.00 Å. Ag1+ is bonded to twelve F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, and faces with eight equivalent NiF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.78–2.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Ag1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1317314
title: Materials Data on RbSeBr3 by Materials Project

description: RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve Br atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.84–3.97 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.76 Å) and two longer (2.77 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1317315
title: Materials Data on YReN3 by Materials Project

description: YReN3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Y–N bond distances ranging from 2.41–3.06 Å. Re6+ is bonded to six N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Re–N bond distances ranging from 1.94–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms.
DOI: 10.17188/1317316
title: Materials Data on RbTlBr3 by Materials Project

description: RbTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Rb–Br bond distances ranging from 4.03–4.22 Å. Tl is bonded to six Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tl–Br bond distances ranging from 2.90–2.94 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the second Br site, Br is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the third Br site, Br is bonded in a linear geometry to four equivalent Rb and two equivalent Tl atoms.
DOI: 10.17188/1317317
title: Materials Data on KCrCl3 by Materials Project

description: KCrCl3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.84 Å. Cr2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Cr–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1317318
title: Materials Data on InSnBr3 by Materials Project

description: InSnBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.12–3.18 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Sn–Br bond distances ranging from 2.81–3.21 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to one In1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317319
title: Materials Data on SnS2 by Materials Project

description: SnS2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two SnS2 sheets oriented in the (0, 0, 1) direction. Sn4+ is bonded to six equivalent S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.60 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1317320
title: Materials Data on KGeBr3 by Materials Project

description: KGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.87–4.05 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317321
title: Materials Data on CsSeBr3 by Materials Project

description: CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 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 Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.