cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277814
title: Materials Data on Ba2LaTa(CuO4)2 by Materials Project

description: Ba2LaTa(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.54 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1277815
title: Materials Data on RbBiF4 by Materials Project

description: RbBiF4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.61 Å) and six longer (2.90 Å) Rb–F bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.38 Å) and two longer (2.61 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to four equivalent Rb1+ atoms to form corner-sharing FRb4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ atoms to form distorted corner-sharing FBi4 tetrahedra.
DOI: 10.17188/1277816
title: Materials Data on RbCuPdF5 by Materials Project

description: RbPdCuF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.34 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Pd–F bond lengths. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cu–F bond distances ranging from 1.98–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1277817
title: Materials Data on Ba5(InSb3)2 by Materials Project

description: Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with five BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one BaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.58 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are four shorter (3.57 Å) and two longer (3.61 Å) Ba–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and edges with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of In–Sb bond distances ranging from 2.91–3.16 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ba2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å.
DOI: 10.17188/1277818
title: Materials Data on CsYb3F10 by Materials Project

description: CsYb3F10 crystallizes in the hexagonal P6_3mc 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 F1- atoms. There are three shorter (3.13 Å) and three longer (3.17 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with twelve YbF7 pentagonal bipyramids. All Cs–F bond lengths are 3.22 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Yb–F bond distances ranging from 2.22–2.31 Å. In the second Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–F bond distances ranging from 2.22–2.34 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms.
DOI: 10.17188/1277819
title: Materials Data on Ba2(CuO2)3 by Materials Project

description: Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. All Ba–O bond lengths are 2.62 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms.
DOI: 10.17188/1277820
title: Materials Data on Pu2Pt by Materials Project

description: Pu2Pt is Cotunnite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pu sites. In the first Pu site, Pu is bonded to four Pt atoms to form a mixture of edge and corner-sharing PuPt4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.93 Å) Pu–Pt bond lengths. In the second Pu site, Pu is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing PuPt4 tetrahedra. There are three shorter (2.93 Å) and one longer (2.95 Å) Pu–Pt bond lengths. In the third Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.96–3.45 Å. In the fourth Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.94–3.48 Å. In the fifth Pu site, Pu is bonded in a 3-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.96–3.52 Å. In the sixth Pu site, Pu is bonded in a 3-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.93–3.53 Å. In the seventh Pu site, Pu is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing PuPt4 tetrahedra. There are a spread of Pu–Pt bond distances ranging from 2.91–2.94 Å. In the eighth Pu site, Pu is bonded to four Pt atoms to form a mixture of edge and corner-sharing PuPt4 tetrahedra. There are one shorter (2.91 Å) and three longer (2.93 Å) Pu–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms.
DOI: 10.17188/1277821
title: Materials Data on Ta9(FeS3)2 by Materials Project

description: Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1277822
title: Materials Data on Cs2SbCl6 by Materials Project

description: Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.44 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to four equivalent Cs and one Sb atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of edge, corner, and face-sharing ClCs4Sb square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Sb square pyramids.
DOI: 10.17188/1277823
title: Materials Data on Pb2Se(NO4)2 by Materials Project

description: Pb2Se(NO4)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. In the second Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.87 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb4+ and one Se2- atom.
DOI: 10.17188/1277824
title: Materials Data on CsLiCrO4 (SG:14) 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: 10.17188/1277825
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1277826
title: Materials Data on Rb2PO3F by Materials Project

description: Rb2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 3.14–3.23 Å. The Rb–F bond length is 2.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.88–3.07 Å. The Rb–F bond length is 3.01 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom.
DOI: 10.17188/1277827
title: Materials Data on BaCo2(PO4)2 (SG: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: 10.17188/1277829
title: Materials Data on K4MnMo4O15 (SG:147) 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: 10.17188/1277830
title: Materials Data on CoBi2SO7 (SG:57) 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: 10.17188/1277831
title: Materials Data on Ni(AuF4)2 (SG:14) 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: 10.17188/1277832
title: Materials Data on Cs5SiP3 by Materials Project

description: Cs5SiP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.68 Å) and two longer (3.75 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.83–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.56 Å) and two longer (3.66 Å) Cs–P bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.68–3.82 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.72 Å. Si4- is bonded in a trigonal planar geometry to three P+0.33- atoms. All Si–P bond lengths are 2.22 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4- atom. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom.