cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262116
title: Materials Data on BaFe(Si2O5)2 by Materials Project

description: BaFeSi4O10 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1262117
title: Materials Data on Gd2O3 by Materials Project

description: Gd2O3 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Gd–O bond lengths are 2.34 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 trigonal pyramids.
DOI: 10.17188/1262118
title: Materials Data on La3MnGaS7 by Materials Project

description: La3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom.
DOI: 10.17188/1262119
title: Materials Data on MgH12SeO9 by Materials Project

description: MgH12SeO9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Mg–O bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three H1+ and one Se4+ atom to form distorted corner-sharing OH3Se tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1262121
title: Materials Data on Nb2Pd3Se8 by Materials Project

description: Nb2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nb5+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.65 Å) Pd–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb5+ and two Pd2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1262122
title: Materials Data on Eu(SbPd)2 by Materials Project

description: EuPd2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.52 Å) and four longer (3.63 Å) Eu–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.70 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.62 Å) and four longer (2.71 Å) Pd–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Eu2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Eu2+ and five Pd2+ atoms.
DOI: 10.5281/zenodo.3751829
title: IODP Expedition 362 Carbonates composite report

description: This composite report includes data from two analyses (total carbon from \Elemental analysis [CHNS]\ and inorganic carbon from \[Coulometer]\). Each row combines the CHNS and Coulometer data from measurements made on the same sample at the same time for a particular section and section offset (depth). If data do not exist for a particular expedition, the column does not appear. To identify individual samples and tests, see each separate data type (Elemental analysis and Coulometer). If the same sample was measured multiple times by any of the methods, results in the report will be combined on one line where possible. Each additional replicate result will be shown in subsequent rows and will be combined where possible. Report includes results for carbon forms: total, inorganic, calcium carbonate, and organic by difference, along with total hydrogen, nitrogen, and sulfur.
DOI: 10.17188/1262123
title: Materials Data on SiBr2 by Materials Project

description: SiBr2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty dibromosilane molecules. Si4- is bonded in a distorted water-like geometry to two equivalent Br2+ atoms. Both Si–Br bond lengths are 2.23 Å. Br2+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.5281/zenodo.3751828
title: IODP Expedition 362 Carbonates composite report

description: This composite report includes data from two analyses (total carbon from \Elemental analysis [CHNS]\ and inorganic carbon from \[Coulometer]\). Each row combines the CHNS and Coulometer data from measurements made on the same sample at the same time for a particular section and section offset (depth). If data do not exist for a particular expedition, the column does not appear. To identify individual samples and tests, see each separate data type (Elemental analysis and Coulometer). If the same sample was measured multiple times by any of the methods, results in the report will be combined on one line where possible. Each additional replicate result will be shown in subsequent rows and will be combined where possible. Report includes results for carbon forms: total, inorganic, calcium carbonate, and organic by difference, along with total hydrogen, nitrogen, and sulfur.
DOI: 10.17188/1262124
title: Materials Data on K(MoO2)4 by Materials Project

description: K(MoO2)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.08–3.25 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.27 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms.
DOI: 10.17188/1262125
title: Materials Data on In2TeO6 by Materials Project

description: In2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom.
DOI: 10.17188/1262126
title: Materials Data on Ni2SnP by Materials Project

description: Ni2SnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, three equivalent Sn, and three equivalent P atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are one shorter (2.59 Å) and two longer (2.61 Å) Ni–Sn bond lengths. There are two shorter (2.28 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ni, two equivalent Sn, and three equivalent P atoms. Both Ni–Sn bond lengths are 2.70 Å. There are one shorter (2.21 Å) and two longer (2.31 Å) Ni–P bond lengths. Sn is bonded in a 5-coordinate geometry to five Ni atoms. P is bonded in a 6-coordinate geometry to six Ni atoms.
DOI: 10.5281/zenodo.4478615
title: Reproduction package for the paper "Mapping the spectral index of Cas A: evidence for flattening from radio to infrared"

description: This is a basic reproduction package for the paper "Mapping the spectral index of Cas A: evidence for flattening from radio to infrared" by V. Domček et al. (2021). It provides raw, intermediate and final data sets, including figures and scripts to allow the reproduction of the work performed in this paper. It also lists software used and data archives containing the public observational data. An open access version of the paper can be found at https://arxiv.org/abs/2005.12677
DOI: 10.17188/1262127
title: Materials Data on Sr(BrO3)2 by Materials Project

description: Sr(O3Br)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.5281/zenodo.4478614
title: Reproduction package for the paper "Mapping the spectral index of Cas A: evidence for flattening from radio to infrared"

description: This is a basic reproduction package for the paper "Mapping the spectral index of Cas A: evidence for flattening from radio to infrared" by V. Domček et al. (2021). It provides raw, intermediate and final data sets, including figures and scripts to allow the reproduction of the work performed in this paper. It also lists software used and data archives containing the public observational data. An open access version of the paper can be found at https://arxiv.org/abs/2005.12677
DOI: 10.17188/1262128
title: Materials Data on CrH9(CN2)3 by Materials Project

description: CrCr(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium molecules, eighteen hydrogen cyanide molecules, and three Cr(NH3)6 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.11 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1262129
title: Materials Data on Sc7CBr12 by Materials Project

description: Sc7CBr12 is Calaverite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are three shorter (2.66 Å) and three longer (2.78 Å) Sc–Br bond lengths. In the second Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.28 Å. There are a spread of Sc–Br bond distances ranging from 2.67–3.14 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.16 Å. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms.
DOI: 10.17188/1262130
title: Materials Data on UPbO4 by Materials Project

description: PbUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of U–O bond distances ranging from 1.93–2.22 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Pb2+ atom.
DOI: 10.17188/1262132
title: Materials Data on Cs2Te2O5 by Materials Project

description: Cs2Te2O5 crystallizes in the orthorhombic Pbca 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.41 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.68 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.72 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms.
DOI: 10.17188/1262133
title: Materials Data on CrCuO4 by Materials Project

description: CuCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.61 Å) and two longer (1.76 Å) Cr–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.98 Å) and two longer (2.38 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Cu2+ atom.