cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678967
title: Materials Data on CsTi2(CuTe4)2 by Materials Project

description: CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.05 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.67–2.91 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.58–2.66 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti+3.50+, and three Cu1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to one Ti+3.50+ and three Cu1+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fifth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti+3.50+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to two equivalent Ti+3.50+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the eighth Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ti+3.50+ atom.
DOI: 10.17188/1678968
title: Materials Data on Nd3Cu3Bi4 by Materials Project

description: Nd3Cu3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Cu and eight equivalent Bi atoms. All Nd–Cu bond lengths are 3.05 Å. There are four shorter (3.42 Å) and four longer (3.47 Å) Nd–Bi bond lengths. Cu is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.77 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cu atoms.
DOI: 10.17188/1678969
title: Materials Data on Eu4BClO7 by Materials Project

description: Eu4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.30–2.43 Å. The Eu–Cl bond length is 3.20 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.31–2.48 Å. The Eu–Cl bond length is 3.02 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.34–2.80 Å. The Eu–Cl bond length is 3.22 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.43 Å. There are one shorter (2.98 Å) and one longer (3.22 Å) Eu–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Eu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Eu3+ atoms.
DOI: 10.17188/1678970
title: Materials Data on RbMnH2OF4 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: 10.17188/1678972
title: Materials Data on TaAsO5 by Materials Project

description: TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1678973
title: Materials Data on Ba(C4N3)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: 10.17188/1678974
title: Materials Data on Sr3(TaN2)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: 10.17188/1678975
title: Materials Data on CaZrTlF7 by Materials Project

description: CaZrTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.28–2.38 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+, one Zr4+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1678976
title: Materials Data on ZnC4(N2O)4 by Materials Project

description: Zn(CN4)2(CO2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight formic acid molecules and one Zn(CN4)2 framework. In the Zn(CN4)2 framework, Zn2+ is bonded in a tetrahedral geometry to four equivalent N+1.25- atoms. All Zn–N bond lengths are 2.03 Å. C4+ is bonded in a water-like geometry to two equivalent N+1.25- atoms. Both C–N bond lengths are 1.34 Å. There are two inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.25- atom. The N–N bond length is 1.36 Å. In the second N+1.25- site, N+1.25- is bonded in a distorted water-like geometry to two N+1.25- atoms. The N–N bond length is 1.30 Å.
DOI: 10.17188/1678977
title: Materials Data on CoSb(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: 10.17188/1678978
title: Materials Data on Na2CoH12(SO7)2 by Materials Project

description: Na2CoH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.97 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.19 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one H1+, and one S6+ atom.
DOI: 10.17188/1678980
title: Materials Data on Eu(SbS2)2 by Materials Project

description: Eu(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.95–3.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS7 pentagonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with two equivalent SbS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to seven S2- atoms to form distorted SbS7 pentagonal bipyramids that share corners with three equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent SbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Sb–S bond distances ranging from 2.67–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Sb3+ atoms to form distorted SEu2Sb4 octahedra that share corners with four equivalent SEu2Sb3 square pyramids, corners with three equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb4 octahedra, edges with three equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Sb3+ atoms to form distorted SEu2Sb3 trigonal bipyramids that share corners with three equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 square pyramids, edges with three equivalent SEu2Sb4 octahedra, edges with two equivalent SEu2Sb3 square pyramids, and edges with two equivalent SEu2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–25°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Sb3+ atoms to form distorted SEu2Sb3 square pyramids that share corners with four equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb3 square pyramids, edges with two equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Sb3+ atoms.
DOI: 10.17188/1678981
title: Materials Data on BaSr2Y2Cu2PtO10 by Materials Project

description: BaSr2Y2PtCu2O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–3.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.88 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.25–2.48 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.25–2.52 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two YO7 pentagonal bipyramids. There are one shorter (2.02 Å) and five longer (2.06 Å) Pt–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 1–71°. In the second O2- site, O2- is bonded to one Ba2+, two Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 1–71°. In the third O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form distorted OBaSr2YCuPt octahedra that share corners with eleven OBaSr2YCuPt octahedra, edges with two equivalent OBa2SrYCuPt octahedra, and faces with four OBaSr2YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Y3+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, two Y3+, and one Cu1+ atom.
DOI: 10.17188/1678982
title: Materials Data on Sc2CdAu by Materials Project

description: Sc2AuCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Sc–Au bond lengths are 3.01 Å. All Sc–Cd bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1678983
title: Materials Data on CuGe2P3 by Materials Project

description: CuGe2P3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four P3- atoms to form CuP4 trigonal pyramids that share corners with six GeP4 tetrahedra and corners with six equivalent CuP4 trigonal pyramids. There are three shorter (2.27 Å) and one longer (2.30 Å) Cu–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with nine GeP4 tetrahedra and corners with three equivalent CuP4 trigonal pyramids. All Ge–P bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with nine GeP4 tetrahedra and corners with three equivalent CuP4 trigonal pyramids. There are one shorter (2.27 Å) and three longer (2.44 Å) Ge–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cu1+ and three equivalent Ge4+ atoms to form PCuGe3 tetrahedra that share corners with nine PCuGe3 tetrahedra and corners with three equivalent PCu3Ge trigonal pyramids. In the second P3- site, P3- is bonded to four Ge4+ atoms to form PGe4 tetrahedra that share corners with nine PCuGe3 tetrahedra and corners with three equivalent PCu3Ge trigonal pyramids. In the third P3- site, P3- is bonded to three equivalent Cu1+ and one Ge4+ atom to form PCu3Ge trigonal pyramids that share corners with six PCuGe3 tetrahedra and corners with six equivalent PCu3Ge trigonal pyramids.
DOI: 10.17188/1678984
title: Materials Data on LiMoP4O13 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: 10.17188/1678985
title: Materials Data on Na4FeO5 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: 10.17188/1678986
title: Materials Data on Cu7Te6(O9F)2 by Materials Project

description: Cu7Te6(O9F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.67 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- and one F1- atom to form CuO4F trigonal bipyramids that share corners with two equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO4F trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.25 Å. The Cu–F bond length is 1.99 Å. There are three inequivalent Te4+ sites. In the first 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 1.93–2.59 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Te4+ atom. F1- is bonded in a distorted single-bond geometry to one Cu2+ atom.