cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262090
title: Materials Data on Cs2Na3InO4 by Materials Project

description: Cs2Na3InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.00 Å) and one longer (3.50 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.29 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Cs1+, three Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one In3+ atom.
DOI: 10.17188/1262091
title: Materials Data on U2Ni12P7 by Materials Project

description: U2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. All U–P bond lengths are 2.87 Å. In the second U3+ site, U3+ is bonded to six equivalent P3- atoms to form distorted UP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent UP6 pentagonal pyramids. All U–P bond lengths are 2.86 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three UP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four UP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one UP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.31 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent UP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three UP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four UP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one UP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.5281/zenodo.3752071
title: IODP Expedition 362 Inorganic carbon (coulometer)

description: Inorganic carbon (carbonate) is determined by coulometry, which uses a photodetection cell to measure carbon dioxide evolved during sample acidification. Report includes percent inorganic carbon and calcium carbonate.
DOI: 10.17188/1262093
title: Materials Data on Y4CoB13 by Materials Project

description: Y4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Y–B bond distances ranging from 2.58–2.91 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.17 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Y3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.88 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Y3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.5281/zenodo.3752070
title: IODP Expedition 362 Inorganic carbon (coulometer)

description: Inorganic carbon (carbonate) is determined by coulometry, which uses a photodetection cell to measure carbon dioxide evolved during sample acidification. Report includes percent inorganic carbon and calcium carbonate.
DOI: 10.17188/1262094
title: Materials Data on Ti4Cd(CuO4)3 by Materials Project

description: CdCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ti–O bond lengths are 1.98 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Cd2+ atom.
DOI: 10.17188/1262104
title: Materials Data on YCu(WO4)2 by Materials Project

description: YCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Y–O bond distances ranging from 2.28–2.33 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom.
DOI: 10.17188/1262106
title: Materials Data on SrV2CuO7 by Materials Project

description: SrV2CuO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom.
DOI: 10.17188/1262107
title: Materials Data on YB7Mo3 by Materials Project

description: YMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Y–B bond distances ranging from 2.70–3.32 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.25–2.36 Å. In the second Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.35–2.55 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.34 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.81 Å) and one longer (1.84 Å) B–B bond length. In the second B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.80 Å. In the third B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to three equivalent Y3+, three equivalent Mo2+, and three B+1.29- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–B bond length. In the fifth B+1.29- site, B+1.29- is bonded in a 2-coordinate geometry to two equivalent Y3+, five Mo2+, and two equivalent B+1.29- atoms. Both B–B bond lengths are 1.81 Å. In the sixth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms. In the seventh B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms.
DOI: 10.17188/1262109
title: Materials Data on HoB7Mo3 by Materials Project

description: HoMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Ho–B bond distances ranging from 2.68–3.34 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.37–2.49 Å. In the second Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.33 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.35 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Ho3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.81 Å) and one longer (1.85 Å) B–B bond length. In the second B+1.29- site, B+1.29- is bonded in a 2-coordinate geometry to two equivalent Ho3+, five Mo2+, and two equivalent B+1.29- atoms. Both B–B bond lengths are 1.80 Å. In the third B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to three equivalent Ho3+, three equivalent Mo2+, and three B+1.29- atoms. There is one shorter (1.76 Å) and two longer (1.82 Å) B–B bond length. In the fourth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Ho3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Ho3+, four Mo2+, and three B+1.29- atoms. The B–B bond length is 1.77 Å. In the sixth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Ho3+, four Mo2+, and three B+1.29- atoms. In the seventh B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four Mo2+, and three B+1.29- atoms.
DOI: 10.5281/zenodo.3751831
title: IODP Expedition 362 Elemental analysis (CHNS)

description: Fundamental elemental component (total carbon, hydrogen, nitrogen, and sulfur) fluctuations help define the origin, depositional environment, and diagenetic alteration of source materials. To determine C, H, N, and S, solid samples are reacted with a catalyst, separated by chromatography, and detected by thermal conductivity on a FlashEA 1112 CHNS elemental analyzer. Organic carbon can be directly measured on the elemental analyzer by acidification of the sample to drive off carbonate as carbon dioxide before analyzing. Total organic carbon on this report is measured rather than calculated.
DOI: 10.17188/1262111
title: Materials Data on CaH12CO9 by Materials Project

description: CaCH12O9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four calcium carbonate hydrate (1:1:6) molecules. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are six 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 1.00 Å. In the second 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.5281/zenodo.3751830
title: IODP Expedition 362 Elemental analysis (CHNS)

description: Fundamental elemental component (total carbon, hydrogen, nitrogen, and sulfur) fluctuations help define the origin, depositional environment, and diagenetic alteration of source materials. To determine C, H, N, and S, solid samples are reacted with a catalyst, separated by chromatography, and detected by thermal conductivity on a FlashEA 1112 CHNS elemental analyzer. Organic carbon can be directly measured on the elemental analyzer by acidification of the sample to drive off carbonate as carbon dioxide before analyzing. Total organic carbon on this report is measured rather than calculated.
DOI: 10.17188/1262112
title: Materials Data on CaSb10(S3O5)2 by Materials Project

description: CaSb10(S3O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.51 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. The Sb–O bond length is 2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sb3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms.
DOI: 10.17188/1262113
title: Materials Data on Sr3CuIrO6 by Materials Project

description: Sr3CuIrO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ir5+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four equivalent OSr4CuIr octahedra, corners with seven equivalent OSr4Ir square pyramids, an edgeedge with one OSr4CuIr octahedra, an edgeedge with one OSr4Ir square pyramid, a faceface with one OSr4CuIr octahedra, and a faceface with one OSr4Ir square pyramid. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Ir5+ atom to form distorted OSr4Ir square pyramids that share corners with seven equivalent OSr4CuIr octahedra, corners with three equivalent OSr4Ir square pyramids, an edgeedge with one OSr4CuIr octahedra, edges with three equivalent OSr4Ir square pyramids, and a faceface with one OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–64°.
DOI: 10.17188/1262115
title: Materials Data on Cu3AsS3 by Materials Project

description: Cu3AsS3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.34 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra.