cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203645
title: Materials Data on Ca2Ge7O16 by Materials Project

description: Ca2Ge7O16 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.95 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ge–O bond lengths are 1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms.
DOI: 10.17188/1203646
title: Materials Data on P2PdO6 by Materials Project

description: PdP2O6 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1203647
title: Materials Data on Cd2P6O17 by Materials Project

description: Cd2P6O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.45 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom.
DOI: 10.17188/1203648
title: Materials Data on CuClF10 by Materials Project

description: CuF4ClF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClF6 clusters and two CuF4 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six F atoms. There is four shorter (1.67 Å) and two longer (1.69 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each CuF4 cluster, Cu is bonded in a square co-planar geometry to four equivalent F atoms. All Cu–F bond lengths are 1.75 Å. F is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1203649
title: Materials Data on FePSe3 by Materials Project

description: FePSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three FePSe3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent Se2- atoms to form edge-sharing FeSe6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Fe–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.35 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.
DOI: 10.17188/1203651
title: Materials Data on P2PtO7 by Materials Project

description: PtP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.03 Å. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Pt–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PtO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PtO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pt4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom.
DOI: 10.17188/1203652
title: Materials Data on Ca2Sb2S5 by Materials Project

description: Ca2Sb2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with six equivalent CaS7 pentagonal bipyramids, corners with four equivalent SbS5 square pyramids, edges with two equivalent CaS6 octahedra, and faces with two equivalent SbS5 square pyramids. There are a spread of Ca–S bond distances ranging from 2.89–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, a cornercorner with one SbS5 square pyramid, edges with two equivalent CaS6 octahedra, and edges with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ca–S bond distances ranging from 2.82–2.90 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one CaS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS5 square pyramid, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sb–S bond distances ranging from 2.46–3.17 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sb3+ atoms to form distorted SCa3Sb2 square pyramids that share corners with four equivalent SCa3Sb2 square pyramids and corners with two equivalent SCa2Sb2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a see-saw-like geometry to three Ca2+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sb3+ atoms to form distorted SCa2Sb2 trigonal pyramids that share corners with two equivalent SCa3Sb2 square pyramids, corners with two equivalent SCa2Sb2 trigonal pyramids, and an edgeedge with one SCa2Sb2 trigonal pyramid.
DOI: 10.17188/1203653
title: Materials Data on TlSbF4 by Materials Project

description: TlSbF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.71–3.14 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Sb3+ atom.
DOI: 10.17188/1203654
title: Materials Data on Cs3CoBr5 by Materials Project

description: Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1203655
title: Materials Data on TlGeI3 by Materials Project

description: TlGeI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.65–3.86 Å. Ge2+ is bonded to six I1- atoms to form edge-sharing GeI6 octahedra. There are a spread of Ge–I bond distances ranging from 2.88–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three equivalent Ge2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Ge2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1203656
title: Materials Data on BaPt2S3 by Materials Project

description: BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–S bond distances ranging from 3.21–3.57 Å. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.32–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pt2+ atoms to form distorted corner-sharing SPt4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1203657
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TbO6 octahedra. All Ba–O bond lengths are 3.15 Å. Tb4+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.23 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1203658
title: Materials Data on I2(OF2)3 by Materials Project

description: I2(OF2)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two I2(OF2)3 clusters. there are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.32 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.28 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. There are two inequivalent I sites. In the first I site, I is bonded to three O and two F atoms to form distorted corner-sharing IO3F2 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.90 Å) and one longer (1.91 Å) I–F bond length. In the second I site, I is bonded to two O and four F atoms to form corner-sharing IO2F4 octahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) I–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1203659
title: Materials Data on B10H13 by Materials Project

description: B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In each B6H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.73 Å. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the third B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1203660
title: Materials Data on Sr3Sb4S9 by Materials Project

description: Sr3Sb4S9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.46 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.30 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Sr2+ and one Sb3+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with two equivalent SSr4Sb square pyramids, edges with three SSrSb4 square pyramids, and edges with two equivalent SSr4Sb trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Sr2+ and four Sb3+ atoms to form distorted SSrSb4 square pyramids that share corners with two equivalent SSrSb4 square pyramids, edges with five SSrSb4 square pyramids, and edges with two equivalent SSr4Sb trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Sr2+ and four Sb3+ atoms to form a mixture of edge and corner-sharing SSrSb4 square pyramids. In the sixth S2- site, S2- is bonded to four Sr2+ and one Sb3+ atom to form distorted SSr4Sb square pyramids that share corners with two equivalent SSr4Sb trigonal bipyramids, edges with six SSrSb4 square pyramids, and an edgeedge with one SSr4Sb trigonal bipyramid. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Sr2+ and four Sb3+ atoms.
DOI: 10.17188/1203661
title: Materials Data on CsSbF4 by Materials Project

description: CsSbF4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.24–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.40 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.97–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms.