cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267855
title: Materials Data on K2CuH12(SeO7)2 by Materials Project

description: K2CuH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.09 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms.
DOI: 10.17188/1267856
title: Materials Data on NbAg2(PS4)2 by Materials Project

description: NbAg2(PS4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb4+ is bonded to eight S2- atoms to form distorted face-sharing NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.72 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.64–3.13 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom.
DOI: 10.17188/1267857
title: Materials Data on Rb2IrF6 by Materials Project

description: Rb2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Rb–F bond distances ranging from 3.01–3.13 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ir4+ atom.
DOI: 10.17188/1267858
title: Materials Data on CrF2 by Materials Project

description: CrF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are four shorter (2.04 Å) and two longer (2.48 Å) Cr–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1267859
title: Materials Data on Hf3Cd3AgF20 by Materials Project

description: Hf3AgCd3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, corners with four equivalent CdF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one CdF7 pentagonal bipyramid. There are a spread of Hf–F bond distances ranging from 2.00–2.11 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent HfF7 pentagonal bipyramids, and edges with three equivalent CdF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.12–2.77 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.24–2.52 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Cd2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Hf4+, one Ag2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Ag2+, and one Cd2+ atom.
DOI: 10.17188/1267860
title: Materials Data on K2CuSbS3 by Materials Project

description: K2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded to four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.
DOI: 10.17188/1267861
title: Materials Data on Li3Al(BO3)2 by Materials Project

description: Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1267862
title: Materials Data on KSr4(BO3)3 by Materials Project

description: KSr4(BO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Sr2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, three Sr2+, and one B3+ atom.
DOI: 10.17188/1267863
title: Materials Data on SrHg2(ClO)2 by Materials Project

description: SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.31 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are two shorter (2.12 Å) and one longer (2.60 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.12–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.09 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Hg2+ atoms to form distorted corner-sharing OSr2Hg2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Hg2+ atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent OSr2Hg2 tetrahedra and an edgeedge with one OSrHg3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two equivalent Sr2+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1267864
title: Materials Data on Ba2CuF6 by Materials Project

description: Ba2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.18 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.11 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1267865
title: Materials Data on TiS4(NCl)5 by Materials Project

description: TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1267866
title: Materials Data on CaF2 by Materials Project

description: CaF2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.41 Å. F1- is bonded in a distorted square co-planar geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1267868
title: Materials Data on Ag4TeO5 by Materials Project

description: Ag4TeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.94 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–3.00 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.77 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.75 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ag1+ and one Te6+ atom.
DOI: 10.17188/1267869
title: Materials Data on Cs2Si3SnO9 by Materials Project

description: Cs2SnSi3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.59 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom.