cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716897
title: Materials Data on CsUTe6 by Materials Project

description: CsUTe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.20 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.23 Å. In the second U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are nine inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.94 Å) and one longer (3.16 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and three Te1- atoms. The Te–Te bond length is 2.97 Å. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.03 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.92 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fifth Te1- site, Te1- is bonded in a 4-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.01 Å. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. In the eighth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, one U5+, and two equivalent Te1- atoms. In the ninth Te1- site, Te1- is bonded in a 1-coordinate geometry to one U5+ and three Te1- atoms.
DOI: 10.17188/1716898
title: Materials Data on Zr2TcOs by Materials Project

description: Zr2TcOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcOs ribbons oriented in the (1, 0, 0) direction. Zr+2.50+ is bonded in a linear geometry to one Tc3- and one Os2- atom. The Zr–Tc bond length is 2.30 Å. The Zr–Os bond length is 2.32 Å. Tc3- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms. Os2- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1716899
title: Materials Data on ThTeWO7 by Materials Project

description: ThWTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.79 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of W–O bond distances ranging from 1.81–2.29 Å. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom.
DOI: 10.17188/1716900
title: Materials Data on Li2Si5Ni5O16 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: 10.17188/1716901
title: Materials Data on Dy11(Ni10C)6 by Materials Project

description: Dy11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.83–2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Dy–Ni bond lengths. Both Dy–C bond lengths are 2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Dy and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and twelve Ni atoms. There are four shorter (2.57 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Dy, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.50 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Dy and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiDy3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.37 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Dy and five Ni atoms.
DOI: 10.17188/1716902
title: Materials Data on Rb2Co3S4 by Materials Project

description: Rb2Co3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.47 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–S bond lengths. S2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Co2+ atoms.
DOI: 10.17188/1716903
title: Materials Data on Y7Mg3Ge8 by Materials Project

description: Mg3Y7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.31 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.96–3.35 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.33 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.07 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.05 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.84–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Y, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Y, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Y, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Y, and one Ge atom.
DOI: 10.17188/1716904
title: Materials Data on LiMn2F6 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: 10.17188/1716905
title: Materials Data on Er2MgSe4 by Materials Project

description: MgEr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.62 Å. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.
DOI: 10.17188/1716906
title: Materials Data on Rb2Na4Co2O5 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: 10.17188/1716907
title: Materials Data on Li3V3(FeO5)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: 10.17188/1716908
title: Materials Data on TbCoB4 by Materials Project

description: TbCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.59–2.72 Å. Co2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.20–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb4+, four equivalent Co2+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.73 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Co2+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Co2+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Co2+, and three B+1.50- atoms.
DOI: 10.17188/1716909
title: Materials Data on LiAlVO4 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: 10.17188/1716910
title: Materials Data on CrPO4 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: 10.17188/1716911
title: Materials Data on Zn3BO5 by Materials Project

description: Zn3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.02 Å) and four longer (2.17 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zn–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form OZn4 tetrahedra that share corners with three equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the second O site, O is bonded to five Zn atoms to form OZn5 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three equivalent OZn4 tetrahedra, edges with three equivalent OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Zn and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom.
DOI: 10.17188/1716912
title: Materials Data on MgTiN2 by Materials Project

description: TiMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.16 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent TiN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.93–2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg2Ti3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg3Ti2 trigonal bipyramids.
DOI: 10.17188/1716913
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.87–3.06 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.85–3.01 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–3.04 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Mg and four Ga atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Mg and six Ga atoms.
DOI: 10.17188/1716914
title: Materials Data on Ca5(FeN2)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: 10.17188/1716916
title: Materials Data on NbCr3(PO4)6 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: 10.17188/1716917
title: Materials Data on Li(RhO2)3 by Materials Project

description: Li(RhO2)2RhO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two rhodium molecules; four water molecules; and one Li(RhO2)2 sheet oriented in the (0, 0, 1) direction. In the Li(RhO2)2 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.96 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.96 Å. Rh+3.67+ is bonded in a linear geometry to two O2- atoms. Both Rh–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Rh+3.67+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Rh+3.67+, and one O2- atom. The O–O bond length is 1.49 Å.
DOI: 10.17188/1716918
title: Materials Data on NaLaP2H4CO7 by Materials Project

description: NaLaCP2H4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.70 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one P5+ atom.
DOI: 10.17188/1716919
title: Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project

description: Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.