cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318157
title: Materials Data on Mg(VS2)4 by Materials Project

description: Mg(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–S bond lengths are 2.40 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.40 Å) and four longer (2.42 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318158
title: Materials Data on Mg(MnS2)4 by Materials Project

description: Mg(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–S bond lengths are 2.40 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.34740/kaggle/dsv/1894414
title: US counties COVID 19 dataset
DOI: 10.17188/1318160
title: Materials Data on V4ZnS8 by Materials Project

description: V4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–S bond lengths are 2.42 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six VS6 octahedra. All V–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318161
title: Materials Data on Ca(NiS2)4 by Materials Project

description: Ca(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–S bond lengths are 2.26 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six NiS6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1318162
title: Materials Data on Mg(TiS2)4 by Materials Project

description: Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1318163
title: Materials Data on Mg(CrS2)4 by Materials Project

description: Mg(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1318164
title: Materials Data on Zn(CoS2)4 by Materials Project

description: Zn(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.24 Å) and two longer (2.26 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.29 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1318165
title: Materials Data on Mg(CoS2)4 by Materials Project

description: Mg(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form distorted MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Mg–S bond lengths are 2.60 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.25 Å) and two longer (2.26 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Co–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1318166
title: Materials Data on Al13(CuSe8)3 (SG:8) 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: 10.17188/1318167
title: Materials Data on BaCu4O7 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: 10.17188/1318168
title: Materials Data on Al13(CuS8)3 (SG:8) 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: 10.17188/1318169
title: Materials Data on CaCo2S5 by Materials Project

description: CaCo2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. Co4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.10–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Co4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Co4+ atom.
DOI: 10.17188/1318170
title: Materials Data on Cr2S5 by Materials Project

description: Cr2S5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr2S5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.34 Å. In the second Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the third Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the fourth Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the ninth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the tenth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom.
DOI: 10.17188/1318171
title: Materials Data on CaV2S5 by Materials Project

description: CaV2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.93–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.18 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.40 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. In the fourth V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two V4+ atoms to form distorted corner-sharing SCa2V2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two V4+ atoms to form distorted corner-sharing SCa2V2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom.
DOI: 10.17188/1318172
title: Materials Data on BaCa2(CoN2)2 by Materials Project

description: BaCa2(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.13 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.48 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. Both Co–N bond lengths are 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the second N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Co3+ atom. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to one Ba2+, two Ca2+, and one Co3+ atom.
DOI: 10.17188/1318173
title: Materials Data on Ti4ZnS8 by Materials Project

description: Ti4ZnS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.45 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–S bond lengths are 2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms.
DOI: 10.17188/1318174
title: Materials Data on MgCo2S5 by Materials Project

description: MgCo2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.48–2.99 Å. Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent Co4+ atoms to form corner-sharing SMg2Co2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Co4+, and one S2- atom. The S–S bond length is 2.15 Å.
DOI: 10.17188/1318175
title: Materials Data on Ba2YNi3O8 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: 10.17188/1318177
title: Materials Data on Ca3(CuO3)2 by Materials Project

description: Ca3Cu2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa5Cu octahedra, corners with four equivalent OCa4Cu square pyramids, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa5Cu octahedra. The corner-sharing octahedral tilt angles are 39°. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with five equivalent OCa5Cu octahedra, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 39–64°. In the third O2- site, O2- is bonded to four Ca2+ and one Cu3+ atom to form distorted OCa4Cu square pyramids that share corners with four equivalent OCa5Cu octahedra, corners with four equivalent OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Cu3+ atom to form distorted OCa5Cu octahedra that share corners with four equivalent OCa4Cu square pyramids, corners with six OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cu3+ atom.