cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759304
title: Materials Data on Ce3Ga10Ni by Materials Project

description: Ce3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ga atoms to form a mixture of edge and face-sharing CeGa12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.26 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.16–3.39 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.40–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. The Ga–Ga bond length is 2.47 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1759305
title: Materials Data on ScAgS2 by Materials Project

description: ScAgS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.65 Å) Sc–S bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.70 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sc3+ and one Ag1+ atom to form distorted corner-sharing SSc3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1759306
title: Materials Data on Li3V2FeO6 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: 10.17188/1759307
title: Materials Data on Fe5O3F7 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: 10.17188/1759308
title: Materials Data on CdCoO3 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: 10.17188/1759309
title: Materials Data on ScMnGaS4 by Materials Project

description: ScMnGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with four equivalent ScS6 octahedra, corners with four equivalent MnS6 octahedra, corners with four equivalent GaS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–S bond distances ranging from 2.58–2.66 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent ScS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with two equivalent ScS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–S bond distances ranging from 2.54–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with four equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, and edges with two equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sc3+, two equivalent Mn2+, and one Ga3+ atom to form distorted corner-sharing SScMn2Ga trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Sc3+, two equivalent Mn2+, and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Sc3+, one Mn2+, and one Ga3+ atom.
DOI: 10.17188/1759311
title: Materials Data on Li3Ti(NiO2)4 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: 10.17188/1759313
title: Materials Data on LiYb(WO4)2 by Materials Project

description: LiYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.71 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Yb–O bond distances ranging from 2.29–2.35 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YbO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Yb3+ and two equivalent W6+ atoms.
DOI: 10.17188/1759314
title: Materials Data on GdLuAl4 by Materials Project

description: LuGdAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Lu–Gd bond lengths are 3.39 Å. All Lu–Al bond lengths are 3.25 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Gd–Al bond lengths are 3.25 Å. Al is bonded to three equivalent Lu, three equivalent Gd, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlGd3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1759315
title: Materials Data on Eu(ZnP)2 by Materials Project

description: Eu(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent P3- atoms to form EuP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Eu–P bond lengths are 3.00 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.46 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Eu2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1759316
title: Materials Data on SrCa7Mn7CrO23 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: 10.17188/1759317
title: Materials Data on Li3Fe2(PO4)3 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: 10.17188/1759318
title: Materials Data on Er3Sn7 by Materials Project

description: Er3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Sn atoms to form a mixture of corner and face-sharing ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.12–3.40 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.44 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Er and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.40 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.
DOI: 10.17188/1759319
title: Materials Data on NdCd3 by Materials Project

description: NdCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.17 Å) and six longer (3.66 Å) Nd–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Nd and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.17 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Nd and eight equivalent Cd atoms.
DOI: 10.17188/1759320
title: Materials Data on Rb3RuF6 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: 10.17188/1759321
title: Materials Data on Ca5Mg by Materials Project

description: Ca5Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen equivalent CaCa10Mg2 cuboctahedra, edges with four equivalent MgCa12 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.83 Å. Both Ca–Mg bond lengths are 3.74 Å. In the second Ca site, Ca is bonded to nine Ca and three equivalent Mg atoms to form CaCa9Mg3 cuboctahedra that share corners with nine equivalent CaCa9Mg3 cuboctahedra, corners with nine equivalent MgCa12 cuboctahedra, edges with eighteen CaCa10Mg2 cuboctahedra, faces with three equivalent MgCa12 cuboctahedra, and faces with seventeen CaCa10Mg2 cuboctahedra. All Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.77 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with eighteen equivalent CaCa9Mg3 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa10Mg2 cuboctahedra, faces with two equivalent MgCa12 cuboctahedra, and faces with eighteen CaCa10Mg2 cuboctahedra.
DOI: 10.17188/1759323
title: Materials Data on La5MnPb3 by Materials Project

description: La5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Mn and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LaMn2Pb5 pentagonal bipyramids. Both La–Mn bond lengths are 3.02 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.80 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Mn is bonded to six equivalent La atoms to form face-sharing MnLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1759324
title: Materials Data on NiTeO4 by Materials Project

description: NiTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms.
DOI: 10.17188/1759325
title: Materials Data on Na3AlCl6 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: 10.17188/1759326
title: Materials Data on Li5Fe5(NiO6)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: 10.17188/1759327
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1759328
title: Materials Data on Zr3Ti2(PbO3)5 by Materials Project

description: Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.02 Å) and three longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ti–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (3.00 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.25 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.98 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.99 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms.
DOI: 10.17188/1759329
title: Materials Data on Ga2Cu(SeO3)4 by Materials Project

description: CuGa2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuGa2(SeO3)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 2.00–2.48 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ atom.
DOI: 10.17188/1759331
title: Materials Data on Zr by Materials Project

description: Zr is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.01 Å) and two longer (3.04 Å) Zr–Zr bond lengths.
DOI: 10.17188/1759333
title: Materials Data on VAu by Materials Project

description: AuV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Au atoms to form a mixture of distorted edge and corner-sharing VAu6 cuboctahedra. All V–Au bond lengths are 2.82 Å. Au is bonded to six equivalent V atoms to form a mixture of distorted edge and corner-sharing AuV6 cuboctahedra.
DOI: 10.17188/1759334
title: Materials Data on YCr(WO4)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: 10.17188/1759335
title: Materials Data on BiC4S2Cl3O2 by Materials Project

description: C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one C4BiS2O2Cl3 sheet oriented in the (2, 0, 1) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.67 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. In the third C2+ site, C2+ is bonded in a linear geometry to two C2+ atoms. There is one shorter (1.27 Å) and one longer (1.30 Å) C–C bond length. In the fourth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. Bi3+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.84 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.53–3.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+, one O2-, and one Cl1- atom. The S–O bond length is 1.52 Å. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C2+ and one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms.