cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709323
title: Materials Data on TmSb3 by Materials Project

description: TmSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of face and corner-sharing TmSb12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.44 Å) Tm–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1709324
title: Materials Data on Yb2MgS4 by Materials Project

description: MgYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent YbS5 trigonal bipyramids, an edgeedge with one YbS6 octahedra, edges with four equivalent MgS5 square pyramids, and an edgeedge with one YbS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mg–S bond distances ranging from 2.47–2.72 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent MgS5 square pyramids, a cornercorner with one SYb2Mg2S trigonal bipyramid, corners with five equivalent YbS5 trigonal bipyramids, edges with four equivalent YbS6 octahedra, and an edgeedge with one MgS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.63–3.31 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 trigonal bipyramids that share corners with five equivalent YbS6 octahedra, corners with four equivalent MgS5 square pyramids, corners with two equivalent SYb2Mg2S trigonal bipyramids, an edgeedge with one MgS5 square pyramid, and edges with two equivalent YbS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–82°. There are a spread of Yb–S bond distances ranging from 2.59–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Yb3+ atoms to form distorted SYb2Mg3 trigonal bipyramids that share corners with four equivalent SYb2Mg2S trigonal bipyramids, corners with two equivalent SYb4 trigonal pyramids, and edges with five SYb2Mg2S trigonal bipyramids. In the second S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 trigonal pyramids that share corners with six SYb2Mg2S trigonal bipyramids, corners with two equivalent SYb4 trigonal pyramids, an edgeedge with one SYb2Mg2S trigonal bipyramid, and edges with two equivalent SYb4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.14 Å. In the fourth S2- site, S2- is bonded to two equivalent Mg2+, two equivalent Yb3+, and one S2- atom to form distorted SYb2Mg2S trigonal bipyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS5 trigonal bipyramids, corners with four equivalent SYb2Mg3 trigonal bipyramids, corners with four equivalent SYb4 trigonal pyramids, edges with three SYb2Mg2S trigonal bipyramids, and an edgeedge with one SYb4 trigonal pyramid. The corner-sharing octahedral tilt angles are 34°.
DOI: 10.17188/1709325
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: 10.17188/1709326
title: Materials Data on EuVO2 by Materials Project

description: EuVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent O2- atoms to form edge-sharing EuO6 octahedra. There are four shorter (2.47 Å) and two longer (2.52 Å) Eu–O bond lengths. V2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All V–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Eu2+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing OEu3V2 square pyramids.
DOI: 10.17188/1709327
title: Materials Data on Na2W(OF2)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: 10.17188/1709328
title: Materials Data on Sr2Ce2YCoCu2O11 by Materials Project

description: Sr2Ce2YCoCu2O11 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.56 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Co4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Co4+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra.
DOI: 10.17188/1709329
title: Materials Data on Bi8Pt5I3 by Materials Project

description: Pt5Bi8I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Pt2- and four equivalent Bi+1.62+ atoms. All Pt–Pt bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.88 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Pt2- and six Bi+1.62+ atoms. The Pt–Pt bond length is 2.80 Å. There are a spread of Pt–Bi bond distances ranging from 2.80–2.95 Å. In the third Pt2- site, Pt2- is bonded in a 8-coordinate geometry to one Pt2- and seven Bi+1.62+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.81–3.08 Å. There are four inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three equivalent I1- atoms. There are two shorter (3.60 Å) and one longer (3.81 Å) Bi–I bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 6-coordinate geometry to four Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.61 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.46 Å) and two longer (3.71 Å) Bi–I bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi+1.62+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to six Bi+1.62+ atoms.
DOI: 10.17188/1709330
title: Materials Data on ThZr2 by Materials Project

description: ThZr2 is alpha Samarium-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrTh4Zr8 cuboctahedra, edges with twenty-four equivalent ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten equivalent ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.39 Å. There are four shorter (3.35 Å) and four longer (3.39 Å) Th–Zr bond lengths. Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrTh4Zr8 cuboctahedra, edges with twelve equivalent ThTh4Zr8 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with five equivalent ThTh4Zr8 cuboctahedra, and faces with thirteen equivalent ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.16–3.39 Å.
DOI: 10.17188/1709331
title: Materials Data on Li2FePHO5 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: 10.17188/1709332
title: Materials Data on Pr4MgNi by Materials Project

description: Pr4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Pr bond distances ranging from 3.44–3.65 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Pr, and two equivalent Ni atoms. All Pr–Pr bond lengths are 3.76 Å. Both Pr–Ni bond lengths are 2.93 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two equivalent Ni atoms. There are two shorter (3.65 Å) and four longer (3.73 Å) Pr–Pr bond lengths. Both Pr–Ni bond lengths are 3.65 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Ni atoms. All Pr–Ni bond lengths are 2.90 Å. Ni is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1709333
title: Materials Data on Na(SmS2)3 by Materials Project

description: SmNa(SmS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two samario molecules; and one Na(SmS2)2 sheet oriented in the (0, 0, 1) direction. In the Na(SmS2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.33- atoms. All Na–S bond lengths are 2.79 Å. Sm+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Sm–S bond lengths are 2.49 Å. S+1.33- is bonded in a distorted linear geometry to one Na1+ and one Sm+2.33+ atom.
DOI: 10.17188/1709334
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.89 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.31–2.34 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1709335
title: Materials Data on Ca2AsH4F13 by Materials Project

description: Ca2AsH4F13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.68 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.13 Å) and one longer (1.19 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom.
DOI: 10.17188/1709336
title: Materials Data on AlO2 by Materials Project

description: AlO2 is zeta iron carbide structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.
DOI: 10.17188/1709337
title: Materials Data on CrWO4 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: 10.17188/1709338
title: Materials Data on TbSi3Ir by Materials Project

description: TbIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.33 Å) and one longer (3.39 Å) Tb–Ir bond lengths. There are a spread of Tb–Si bond distances ranging from 3.08–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Tb and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Tb, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Tb, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1709339
title: Materials Data on Li4NbCr(WO6)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: 10.17188/1709340
title: Materials Data on SrLaB12 by Materials Project

description: SrLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twenty-four B atoms. All Sr–B bond lengths are 3.07 Å. La is bonded in a 1-coordinate geometry to twenty-four B atoms. All La–B bond lengths are 3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent La, and five B atoms. There is one shorter (1.68 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sr and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent La and five B atoms. The B–B bond length is 1.68 Å.
DOI: 10.17188/1709341
title: Materials Data on LiIrO2 by Materials Project

description: LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ir–O bond distances ranging from 2.09–2.11 Å. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Ir–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1709342
title: Materials Data on NaMnN 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: 10.17188/1709343
title: Materials Data on Pr6Ge3S14 by Materials Project

description: Pr6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.13 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.70 Å) and three longer (2.73 Å) Ge–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 Pr3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.
DOI: 10.17188/1709345
title: Materials Data on RbLiMoHO4 by Materials Project

description: RbLiMoHO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.16 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.25 Å. Li1+ is bonded in a distorted trigonal planar geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.30 Å. There is two shorter (1.90 Å) and one longer (1.91 Å) Li–O bond length. Mo5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. H1+ is bonded in a 1-coordinate geometry to one Rb1+ and one Li1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mo5+ atom.
DOI: 10.17188/1709346
title: Materials Data on Cs3Sc2Br9 by Materials Project

description: Cs3Sc2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to nine equivalent Br1- atoms to form distorted CsBr9 cuboctahedra that share corners with nine CsBr9 cuboctahedra, edges with three equivalent CsBr12 cuboctahedra, edges with three equivalent ScBr6 octahedra, faces with three equivalent CsBr9 cuboctahedra, and a faceface with one ScBr6 octahedra. There are three shorter (3.96 Å) and six longer (3.99 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr9 cuboctahedra, edges with six equivalent CsBr9 cuboctahedra, and faces with six equivalent ScBr6 octahedra. There are six shorter (3.95 Å) and six longer (3.97 Å) Cs–Br bond lengths. Sc3+ is bonded to six Br1- atoms to form ScBr6 octahedra that share edges with three equivalent CsBr9 cuboctahedra, faces with four CsBr9 cuboctahedra, and a faceface with one ScBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.78 Å) Sc–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Sc3+ atoms.