cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745758
title: Materials Data on KC4(OF)2 by Materials Project

description: KC2O2FCCF crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoromethane molecules; four methane molecules; and one KC2O2F sheet oriented in the (0, 1, 0) direction. In the KC2O2F sheet, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–2.94 Å. The K–F bond length is 2.86 Å. There are two inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the second C+1.25+ site, C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one C+1.25+ atom.
DOI: 10.17188/1745759
title: Materials Data on ZrAgHg2 by Materials Project

description: ZrAgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAgHg2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Hg atoms. Both Zr–Hg bond lengths are 2.98 Å. Ag is bonded in a linear geometry to two equivalent Hg atoms. Both Ag–Hg bond lengths are 2.77 Å. Hg is bonded in a linear geometry to one Zr and one Ag atom.
DOI: 10.17188/1745760
title: Materials Data on Sm6Mg23C by Materials Project

description: Mg23Sm6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.44 Å. All Mg–Sm bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sm atoms to form MgSm4Mg8 cuboctahedra that share corners with twelve MgSm4Mg8 cuboctahedra, edges with two equivalent CSm6 octahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Sm bond lengths are 3.70 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Sm atoms to form MgSm3Mg9 cuboctahedra that share corners with twelve MgSm4Mg8 cuboctahedra, faces with twelve MgSm4Mg8 cuboctahedra, and a faceface with one CSm6 octahedra. All Mg–Mg bond lengths are 3.23 Å. All Mg–Sm bond lengths are 3.44 Å. Sm is bonded in a single-bond geometry to twelve Mg and one C atom. The Sm–C bond length is 2.61 Å. C is bonded to six equivalent Sm atoms to form CSm6 octahedra that share edges with twelve equivalent MgSm4Mg8 cuboctahedra and faces with eight equivalent MgSm3Mg9 cuboctahedra.
DOI: 10.17188/1745761
title: Materials Data on SrC by Materials Project

description: SrC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent C2- atoms to form a mixture of edge and corner-sharing SrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–C bond lengths are 2.84 Å. C2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing CSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745762
title: Materials Data on La6Co13Sn by Materials Project

description: La6Co13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Sn atom. There are a spread of La–Co bond distances ranging from 2.93–3.26 Å. The La–Sn bond length is 3.45 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Sn atoms. There are a spread of La–Co bond distances ranging from 2.88–3.33 Å. Both La–Sn bond lengths are 3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with seven equivalent CoLa3Co9 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.58 Å. In the second Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with four equivalent CoLa2Co10 cuboctahedra and faces with sixteen CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with four CoCo12 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with fifteen CoLa3Co9 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.55 Å) Co–Co bond lengths. Sn is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.6084/m9.figshare.1189282
title: S6 sandstone

description: Micro-CT image of S6 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S6.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S6.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745764
title: Materials Data on AlSiNi2 by Materials Project

description: Ni2AlSi crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.46 Å. There are a spread of Ni–Si bond distances ranging from 2.39–2.49 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.49 Å. There are a spread of Ni–Si bond distances ranging from 2.32–2.48 Å. Al is bonded in a 7-coordinate geometry to seven Ni and four equivalent Si atoms. There are a spread of Al–Si bond distances ranging from 2.79–2.82 Å. Si is bonded in a 11-coordinate geometry to seven Ni and four equivalent Al atoms.
DOI: 10.17188/1745765
title: Materials Data on Ba2V2Te2O11 by Materials Project

description: Ba2V2Te2O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent TeO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one TeO5 square pyramid. There are a spread of Te–O bond distances ranging from 1.86–2.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom.
DOI: 10.17188/1745766
title: Materials Data on Fe2O3F 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: 10.17188/1745768
title: Materials Data on SrEuCoO4 by Materials Project

description: SrEuCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.71 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.70 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Eu3+, and one Co3+ atom to form distorted OSrEu4Co octahedra that share corners with seventeen OSr2Eu2Co2 octahedra, edges with eight OSrEu4Co octahedra, and faces with four equivalent OSr2Eu2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Eu3+, and one Co3+ atom to form distorted OSr4EuCo octahedra that share corners with seventeen OSr2Eu2Co2 octahedra, edges with eight OSrEu4Co octahedra, and faces with four equivalent OSr2Eu2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Eu2Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–55°.
DOI: 10.17188/1745769
title: Materials Data on Na3V5O10 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: 10.17188/1745771
title: Materials Data on Os2C3 by Materials Project

description: Os2C3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 7-coordinate geometry to seven C+1.33+ atoms. There are a spread of Os–C bond distances ranging from 2.07–2.37 Å. In the second Os2- site, Os2- is bonded to six C+1.33+ atoms to form distorted edge-sharing OsC6 octahedra. There are a spread of Os–C bond distances ranging from 2.08–2.15 Å. In the third Os2- site, Os2- is bonded in a 6-coordinate geometry to six C+1.33+ atoms. There are a spread of Os–C bond distances ranging from 2.12–2.18 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 4-coordinate geometry to four Os2- atoms. In the second C+1.33+ site, C+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms. In the third C+1.33+ site, C+1.33+ is bonded in a 4-coordinate geometry to four Os2- atoms.
DOI: 10.17188/1745773
title: Materials Data on ThFe2Ni3 by Materials Project

description: ThFe2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to six equivalent Fe and twelve equivalent Ni atoms. All Th–Fe bond lengths are 2.88 Å. All Th–Ni bond lengths are 3.20 Å. Fe is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Ni atoms. All Fe–Ni bond lengths are 2.46 Å. Ni is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.
DOI: 10.17188/1745775
title: Materials Data on Mn5OF11 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: 10.6084/m9.figshare.1189281
title: S5 sandstone

description: Micro-CT image of S5 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S5.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S5.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745776
title: Materials Data on Li2Mn(PO4)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: 10.17188/1745777
title: Materials Data on K3Pu(H3O4)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: 10.17188/1745778
title: Materials Data on Na2SnO6 by Materials Project

description: Na2SnO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. Sn is bonded to six O atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.22 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Na and two equivalent Sn atoms to form distorted ONa3Sn2 square pyramids that share corners with two equivalent ONa3Sn2 square pyramids, corners with four equivalent ONa2SnO tetrahedra, edges with five equivalent ONa3Sn2 square pyramids, and edges with three equivalent ONa2SnO tetrahedra. In the second O site, O is bonded to two equivalent Na, one Sn, and one O atom to form distorted ONa2SnO tetrahedra that share corners with four equivalent ONa3Sn2 square pyramids, corners with three equivalent ONa2SnO tetrahedra, and edges with three equivalent ONa3Sn2 square pyramids. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom.
DOI: 10.17188/1745779
title: Materials Data on Na7Ni17O24 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: 10.17188/1745780
title: Materials Data on Ti2V(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: 10.17188/1745781
title: Materials Data on Li4Mn3(OF3)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: 10.17188/1745782
title: Materials Data on PuTeSO7 by Materials Project

description: PuTeSO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PuTeSO7 sheet oriented in the (0, 0, 1) direction. Pu4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pu–O bond distances ranging from 2.09–2.58 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1745783
title: Materials Data on AlW2C by Materials Project

description: W2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to three equivalent Al and three equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing WAl3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. All W–Al bond lengths are 2.80 Å. All W–C bond lengths are 2.13 Å. Al is bonded in a 12-coordinate geometry to six equivalent W atoms. C is bonded to six equivalent W atoms to form edge-sharing CW6 octahedra.
DOI: 10.17188/1745784
title: Materials Data on NiPt3 by Materials Project

description: Pt3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ni2+ atoms to form PtNi4Pt8 cuboctahedra that share corners with twelve equivalent PtNi4Pt8 cuboctahedra, edges with eight equivalent NiPt12 cuboctahedra, edges with sixteen equivalent PtNi4Pt8 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with fourteen equivalent PtNi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å. All Pt–Ni bond lengths are 2.74 Å. Ni2+ is bonded to twelve equivalent Pt+0.67- atoms to form NiPt12 cuboctahedra that share corners with twelve equivalent NiPt12 cuboctahedra, edges with twenty-four equivalent PtNi4Pt8 cuboctahedra, faces with six equivalent NiPt12 cuboctahedra, and faces with twelve equivalent PtNi4Pt8 cuboctahedra.
DOI: 10.17188/1745785
title: Materials Data on Ba4SrRe3ClO15 by Materials Project

description: Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms.
DOI: 10.17188/1745786
title: Materials Data on CdBi8(Cl5O4)2 by Materials Project

description: CdBi8(O4Cl5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.33 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.