cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269823
title: Materials Data on KSnSO4F by Materials Project

description: KSnSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with two equivalent SO4 tetrahedra, edges with three equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) K–F bond lengths. Sn2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.47 Å. There are one shorter (2.11 Å) and one longer (2.71 Å) Sn–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids and edges with two equivalent KO6F2 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1269824
title: Materials Data on Na6PbO5 by Materials Project

description: Na6PbO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one PbO5 trigonal bipyramid, edges with two equivalent NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent PbO5 trigonal bipyramids. There are three shorter (2.48 Å) and two longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids, corners with four equivalent PbO5 trigonal bipyramids, edges with two equivalent NaO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.33 Å) Na–O bond lengths. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are one shorter (2.15 Å) and four longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to six Na1+ and one Pb4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa6Pb pentagonal bipyramids.
DOI: 10.17188/1269825
title: Materials Data on LiFe2F6 by Materials Project

description: LiFe2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.05–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms.
DOI: 10.17188/1269826
title: Materials Data on V2Ni2O7 (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: 10.17188/1269828
title: Materials Data on K3NaUC3O11 by Materials Project

description: K3NaUC3O11 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.33 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids. There are two shorter (2.32 Å) and three longer (2.48 Å) Na–O bond lengths. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Na1+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom.
DOI: 10.17188/1269829
title: Materials Data on NdTe2BrO5 by Materials Project

description: NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms.
DOI: 10.17188/1269830
title: Materials Data on KRb2VF6 by Materials Project

description: Rb2KVF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent VF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.20–3.25 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one V3+ atom.
DOI: 10.17188/1269831
title: Materials Data on BaSi6N8O by Materials Project

description: BaSi6N8O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269832
title: Materials Data on As2Cl3OF5 by Materials Project

description: As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1269833
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269834
title: Materials Data on KBaB5O9 by Materials Project

description: KBaB5O9 crystallizes in the monoclinic P2_1/c 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 2.68–3.04 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. 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 1.36–1.39 Å. In the third 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 1.34–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.
DOI: 10.17188/1269836
title: Materials Data on CaMnF5 by Materials Project

description: CaMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.53 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–F bond distances ranging from 1.86–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom.
DOI: 10.17188/1269837
title: Materials Data on K2CoF4 (SG:139) 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: 10.17188/1269838
title: Materials Data on GeClO2F5 by Materials Project

description: GeF5ClO2 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of eight hypochlorous acid;hydrate molecules and two GeF5 ribbons oriented in the (0, 0, 1) direction. In each GeF5 ribbon, Ge is bonded to six F atoms to form corner-sharing GeF6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ge–F bond distances ranging from 1.76–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ge atom. In the second F site, F is bonded in a single-bond geometry to one Ge atom. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ge atoms. In the fourth F site, F is bonded in a single-bond geometry to one Ge atom. In the fifth F site, F is bonded in a single-bond geometry to one Ge atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ge atoms.
DOI: 10.17188/1269839
title: Materials Data on NaNb2PS10 by Materials Project

description: NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.
DOI: 10.17188/1269840
title: Materials Data on KBi(PS3)2 by Materials Project

description: KBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.69 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 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 2.01–2.08 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 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom.