cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749074
title: Materials Data on Mn3Cr3Si7Ni16 by Materials Project

description: Mn3Cr3Ni16Si7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Cr–Si bond lengths. Mn2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.85 Å) and two longer (2.86 Å) Mn–Si bond lengths. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the fifth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.48 Å) Ni–Si bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.45 Å. In the seventh Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.43 Å) Ni–Si bond lengths. In the eighth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.47 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni1+ atoms. In the second Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra. In the third Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra.
DOI: 10.17188/1749076
title: Materials Data on Gd6Zn23 by Materials Project

description: Gd6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.13–3.27 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Gd and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Gd and eight Zn atoms to form a mixture of face and corner-sharing ZnGd4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Gd and seven Zn atoms.
DOI: 10.17188/1749077
title: Materials Data on SrV3O7 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: 10.17188/1749078
title: Materials Data on Li2SiNiO4 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: 10.17188/1749079
title: Materials Data on ErGaPt by Materials Project

description: ErPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Er–Pt bond distances ranging from 2.91–3.08 Å. There are a spread of Er–Ga bond distances ranging from 3.08–3.21 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are three shorter (2.60 Å) and one longer (2.72 Å) Pt–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pt atoms.
DOI: 10.17188/1749080
title: Materials Data on Li2SnPb by Materials Project

description: Li2PbSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pb and four equivalent Sn atoms. All Li–Pb bond lengths are 3.05 Å. All Li–Sn bond lengths are 3.05 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1749082
title: Materials Data on Cr2CoNi3(PO4)6 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: 10.17188/1749083
title: Materials Data on Cs2AlInI6 by Materials Project

description: Cs2InAlI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.33 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.31 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.80 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1749084
title: Materials Data on Re2NiO6 by Materials Project

description: NiRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is four shorter (1.96 Å) and two longer (2.03 Å) Re–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.89 Å) and four longer (2.06 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re5+ and one Ni2+ atom.
DOI: 10.17188/1749085
title: Materials Data on GdAlO3 by Materials Project

description: GdAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Gd–O bond lengths are 2.64 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1749086
title: Materials Data on InBN2 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: 10.17188/1749087
title: Materials Data on Ba2Na(FeAs)6 by Materials Project

description: NaBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Na–As bond distances ranging from 3.36–3.40 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.48 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four Fe+2.17+ atoms.
DOI: 10.17188/1749088
title: Materials Data on MgAl3SiBO9 by Materials Project

description: MgAl3BSiO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.
DOI: 10.17188/1749089
title: Materials Data on NaIn3 by Materials Project

description: NaIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve In atoms to form NaIn12 cuboctahedra that share corners with four equivalent NaIn12 cuboctahedra, edges with eight equivalent NaIn12 cuboctahedra, edges with sixteen equivalent InNa4In8 cuboctahedra, faces with four equivalent NaIn12 cuboctahedra, and faces with eight equivalent InNa4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.37 Å) Na–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Na and eight In atoms to form distorted InNa4In8 cuboctahedra that share corners with twelve equivalent InNa4In8 cuboctahedra, edges with eight equivalent NaIn12 cuboctahedra, edges with eight equivalent InNa4In8 cuboctahedra, faces with four equivalent NaIn12 cuboctahedra, and faces with ten equivalent InNa4In8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.37 Å) In–In bond lengths. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent In atoms.
DOI: 10.17188/1749090
title: Materials Data on Li5V5(CoO6)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: 10.17188/1749091
title: Materials Data on LiFe(Si3O7)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: 10.17188/1749092
title: Materials Data on N4Cl by Materials Project

description: (N2)3(NCl)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four chloramine molecules and four triazane molecules.
DOI: 10.17188/1749093
title: Materials Data on Sr2TaInO6 by Materials Project

description: Sr2TaInO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.51 Å) and four longer (2.63 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. All Ta–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. All In–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ta5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ta5+, and one In3+ atom.
DOI: 10.17188/1749094
title: Materials Data on Li4Fe5Sn3O16 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: 10.17188/1749095
title: Materials Data on V2FeSi by Materials Project

description: V2FeSi is beta Uranium-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six V, four equivalent Fe, and four equivalent Si atoms. There are a spread of V–V bond distances ranging from 2.27–2.85 Å. There are two shorter (2.79 Å) and two longer (2.84 Å) V–Fe bond lengths. There are two shorter (2.56 Å) and two longer (2.58 Å) V–Si bond lengths. In the second V site, V is bonded in a 2-coordinate geometry to four equivalent V, two equivalent Fe, and four equivalent Si atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) V–Fe bond lengths. There are one shorter (2.55 Å) and three longer (2.58 Å) V–Si bond lengths. Fe is bonded in a 2-coordinate geometry to six V and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.53–2.58 Å. Si is bonded to eight V and four equivalent Fe atoms to form a mixture of face and edge-sharing SiV8Fe4 cuboctahedra.
DOI: 10.17188/1749096
title: Materials Data on TmCo5P3 by Materials Project

description: TmCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. There are a spread of Tm–P bond distances ranging from 2.77–2.84 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TmP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TmP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.30 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent TmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one TmP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1749097
title: Materials Data on LiCrCo3O8 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: 10.17188/1749098
title: Materials Data on LiErS2 by Materials Project

description: LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.64 Å) and four longer (2.75 Å) Li–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.64 Å) and four longer (2.75 Å) Er–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Er3+ atoms to form SLi4Er2 octahedra that share corners with six equivalent SLi4Er2 octahedra and edges with twelve SLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1749099
title: Materials Data on MgCl6 by Materials Project

description: MgCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two MgCl4 clusters. In each MgCl4 cluster, Mg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All Mg–Cl bond lengths are 2.34 Å. Cl is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1749100
title: Materials Data on Cs2KTlBr6 by Materials Project

description: Cs2KTlBr6 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 KBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.21 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Tl3+ atom.