cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267780
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two 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 (1.63 Å) and two longer (1.66 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 1.62–1.66 Å. There are four 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 bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267781
title: Materials Data on ZrHg3(SCl3)2 by Materials Project

description: ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.
DOI: 10.17188/1267782
title: Materials Data on Ho2Cu(BO2)8 by Materials Project

description: Ho2Cu(BO2)8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.44 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first 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 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.48 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 (1.35 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms.
DOI: 10.17188/1267784
title: Materials Data on SnH21C7S4N(O3F)2 by Materials Project

description: (CH3)3SnC4H12(SO)2(FSO2)2N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqyjp molecules, six medicinal charcoal molecules, and two SnC4H12(SO)2 clusters. In each SnC4H12(SO)2 cluster, Sn2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Sn–O bond lengths. There are four inequivalent C+0.29+ sites. In the first C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the third C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fourth C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom.
DOI: 10.17188/1267785
title: Materials Data on KV3P4O17 (SG:19) 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: 10.17188/1267787
title: Materials Data on Na2UO4 by Materials Project

description: Na2UO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. U6+ is bonded to six O2- atoms to form edge-sharing UO6 octahedra. There are two shorter (1.94 Å) and four longer (2.20 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one U6+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and two equivalent U6+ atoms to form a mixture of distorted corner and edge-sharing ONa3U2 trigonal bipyramids.
DOI: 10.17188/1267788
title: Materials Data on NaGa(TeO3)2 by Materials Project

description: NaGa(TeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.05 Å. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.58 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ga3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ga3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ga3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, and two equivalent Te4+ atoms.
DOI: 10.17188/1267790
title: Materials Data on CaMg(SiO)2 by Materials Project

description: CaMg(SiO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CaMg(SiO)2 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.36 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Mg–O bond lengths. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.70 Å. O2- is bonded to one Ca2+, two equivalent Mg2+, and one Si atom to form a mixture of distorted edge and corner-sharing OCaMg2Si trigonal pyramids.
DOI: 10.17188/1267791
title: Materials Data on RbSnIO6 by Materials Project

description: RbSnO6I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form distorted RbO6 pentagonal pyramids that share corners with six equivalent SnO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. All Rb–O bond lengths are 2.93 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent IO6 octahedra. All Sn–O bond lengths are 2.11 Å. O is bonded in a distorted trigonal planar geometry to one Rb, one Sn, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent SnO6 octahedra.
DOI: 10.17188/1267792
title: Materials Data on Sr2YCu3(PbO4)2 by Materials Project

description: Pb2Sr2YCu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.59–2.80 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 2.59–2.79 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.40 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are four inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.29 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms.
DOI: 10.17188/1267793
title: Materials Data on MoF3 by Materials Project

description: MoF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1267794
title: Materials Data on Li4Ga3Si3ClO12 by Materials Project

description: Li4Ga3Si3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three equivalent LiClO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–Cl bond length is 2.56 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1267795
title: Materials Data on Ni3(BiS)2 (SG:12) 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: 10.17188/1267796
title: Materials Data on Cs2Al2As2O7 by Materials Project

description: Cs2Al2As2O7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (3.12 Å) and four longer (3.18 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent AlO4 tetrahedra. There are four shorter (3.25 Å) and four longer (3.40 Å) Cs–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Al3+, and one As3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Al3+, and one As3+ atom.
DOI: 10.17188/1267797
title: Materials Data on TaBi4BrO8 by Materials Project

description: TaBi4O8Br crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two Bi3+ atoms. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1267798
title: Materials Data on Tl2Ni3S2 by Materials Project

description: Tl2Ni3S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Tl and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Ni–Tl bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Tl site, Tl is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing TlNi6S2 hexagonal bipyramids. Both Tl–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Tl atom.
DOI: 10.17188/1267799
title: Materials Data on K3Bi(PS4)2 by Materials Project

description: K3Bi(PS4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.84 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.89 Å. Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Bi3+, and one P5+ atom.