cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710512
title: Materials Data on Eu2MnRhO6 by Materials Project

description: Eu2MnRhO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.71 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.05 Å) and two longer (2.06 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Mn2+, and one Rh4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Mn2+, and one Rh4+ atom. In the third O2- site, O2- is bonded to two equivalent Eu3+, one Mn2+, and one Rh4+ atom to form distorted corner-sharing OEu2MnRh tetrahedra.
DOI: 10.17188/1710513
title: Materials Data on Ge3(SbO3)4 by Materials Project

description: Sb4Ge3O12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.77 Å. Sb3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.04 Å) and three longer (2.74 Å) Sb–O bond lengths. O2- is bonded in a 2-coordinate geometry to one Ge4+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1710514
title: Materials Data on Y4CdIr by Materials Project

description: Y4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Y–Ir bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.44 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Y–Ir bond lengths are 2.82 Å. Both Y–Cd bond lengths are 3.52 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Y–Ir bond lengths are 3.50 Å. Both Y–Cd bond lengths are 3.29 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.
DOI: 10.17188/1710515
title: Materials Data on Sm2MnNiO6 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: 10.17188/1710517
title: Materials Data on CaMn3V4O12 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: 10.17188/1710518
title: Materials Data on Tb2CuH4(SO6)2 by Materials Project

description: Tb2CuH4(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.51 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one S6+ atom.
DOI: 10.17188/1710520
title: Materials Data on Na4P2O17 by Materials Project

description: Na4P2O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.71 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.55 Å. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom.
DOI: 10.17188/1710521
title: Materials Data on TmSbO4 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: 10.17188/1710522
title: Materials Data on K2Na4ZnSn2 by Materials Project

description: K2Na4ZnSn2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.67–3.88 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.43 Å. There are a spread of K–Sn bond distances ranging from 3.70–4.09 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.75 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.54 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.32–3.44 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.14 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.43 Å. Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to five K, six Na, and one Zn atom.
DOI: 10.17188/1710523
title: Materials Data on LaTiS3 by Materials Project

description: LaTiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.32 Å. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and three equivalent Ti3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ti3+ atom.
DOI: 10.17188/1710524
title: Materials Data on HgH6C4(N2O)2 by Materials Project

description: HgC4H6(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4H6(N2O)2 clusters. Hg2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.08 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.28 Å) and one longer (1.38 Å) C–N bond length. The C–H bond length is 1.10 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.37 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Hg2+ and two C2+ atoms. In the second N3- site, N3- is bonded in a distorted water-like geometry to one C2+ and one H1+ atom. The N–H bond length is 1.02 Å. 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 C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1710526
title: Materials Data on Er6CoBr10 by Materials Project

description: Er6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Er–Co bond length is 2.62 Å. There are a spread of Er–Br bond distances ranging from 2.77–3.07 Å. In the second Er site, Er is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Er–Co bond length is 2.54 Å. There are a spread of Er–Br bond distances ranging from 2.81–3.07 Å. In the third Er site, Er is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Er–Co bond length is 2.57 Å. There are a spread of Er–Br bond distances ranging from 2.88–3.08 Å. Co is bonded in an octahedral geometry to six Er atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Er atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Er atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Er atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Er atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Er atoms.
DOI: 10.17188/1710529
title: Materials Data on Li4Mn3Fe2Sb3O16 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: 10.17188/1710530
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two LiNH2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three H1+ atoms. There are two shorter (2.07 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.91–2.29 Å. N3- is bonded in a distorted water-like geometry to three equivalent Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1710531
title: Materials Data on SiNi2(P2O7)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: 10.17188/1710532
title: Materials Data on KCd4P3 by Materials Project

description: KCd4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form KP6 octahedra that share corners with six equivalent CdP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.38 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.60 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent CdP4 tetrahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.61 Å) and three longer (2.79 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Cd2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six equivalent Cd2+ atoms.
DOI: 10.17188/1710533
title: Materials Data on Na2CuAsF6 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: 10.17188/1710534
title: Materials Data on LiMg4V3O12 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: 10.17188/1710535
title: Materials Data on NaCo(N2O3)4 by Materials Project

description: Na(NO2)6CoN2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four cobalt molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.79 Å. N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.23 Å. O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom.
DOI: 10.17188/1710536
title: Materials Data on Pr3Nb by Materials Project

description: Pr3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Nb atoms to form distorted PrPr8Nb4 cuboctahedra that share corners with twelve equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.52 Å) Pr–Pr bond lengths. All Pr–Nb bond lengths are 3.47 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Nb atoms to form PrPr8Nb4 cuboctahedra that share corners with four equivalent PrPr8Nb4 cuboctahedra, corners with eight equivalent NbPr12 cuboctahedra, edges with twenty-four PrPr8Nb4 cuboctahedra, faces with six equivalent NbPr12 cuboctahedra, and faces with twelve PrPr8Nb4 cuboctahedra. All Pr–Nb bond lengths are 3.52 Å. Nb is bonded to twelve Pr atoms to form NbPr12 cuboctahedra that share corners with four equivalent NbPr12 cuboctahedra, corners with eight equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen equivalent PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra.
DOI: 10.17188/1710537
title: Materials Data on TlCr2FeO10 by Materials Project

description: Cr2FeTlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.74 Å) and four longer (2.01 Å) Fe–O bond length. Tl is bonded in a distorted linear geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.80 Å) Tl–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cr, one Fe, and one Tl atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cr and one Tl atom.
DOI: 10.17188/1710538
title: Materials Data on Y4Si2Sb2W13O28 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: 10.17188/1710539
title: Materials Data on LiCo(PO3)3 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: 10.17188/1710540
title: Materials Data on Ge5Te4Se by Materials Project

description: Ge5Te4Se is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.97 Å) and two longer (3.03 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to five Te2- and one Se2- atom to form a mixture of edge and corner-sharing GeTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.97 Å) and one longer (3.05 Å) Ge–Te bond lengths. The Ge–Se bond length is 2.99 Å. In the third Ge2+ site, Ge2+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form GeTe2Se4 octahedra that share corners with six GeTe6 octahedra and edges with twelve GeTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ge–Te bond lengths are 3.02 Å. All Ge–Se bond lengths are 2.97 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share corners with six TeGe6 octahedra, edges with four equivalent SeGe6 octahedra, and edges with eight TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share a cornercorner with one SeGe6 octahedra, corners with five TeGe6 octahedra, and edges with twelve TeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to six Ge2+ atoms to form SeGe6 octahedra that share corners with two equivalent TeGe6 octahedra, corners with four equivalent SeGe6 octahedra, edges with four equivalent SeGe6 octahedra, and edges with eight equivalent TeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710541
title: Materials Data on Tm2MgCd by Materials Project

description: MgTm2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Mg–Tm bond lengths are 3.22 Å. Tm is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Tm–Cd bond lengths are 3.22 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1710542
title: Materials Data on Rh2(CN2)3 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: 10.17188/1710543
title: Materials Data on CuC9S2NF10 by Materials Project

description: CuC5NS2(CF2)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, eight fluoroform molecules, and four CuC5NS2 clusters. In each CuC5NS2 cluster, Cu1+ is bonded in a 4-coordinate geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.32 Å. There are three inequivalent C+1.78+ sites. In the first C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.32 Å. In the second C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ atom. In the third C+1.78+ site, C+1.78+ is bonded in a trigonal planar geometry to one N3- and two equivalent S2- atoms. The C–N bond length is 1.50 Å. Both C–S bond lengths are 1.66 Å. N3- is bonded in a trigonal planar geometry to three C+1.78+ atoms. S2- is bonded in a 2-coordinate geometry to one Cu1+ and one C+1.78+ atom.