cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281884
title: Materials Data on TiSiRh by Materials Project

description: TiRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Ti–Rh bond distances ranging from 2.89–2.94 Å. There are three shorter (2.69 Å) and two longer (2.72 Å) Ti–Si bond lengths. Rh is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.45 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Rh atoms.
DOI: 10.17188/1281886
title: Materials Data on Zr6Ni16Ge7 by Materials Project

description: Zr6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Zr–Ni bond lengths. All Zr–Ge bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Zr, six Ni, and four Ge atoms. There are three shorter (2.62 Å) and three longer (2.77 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and three longer (2.58 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Zr, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.68 Å. All Ni–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Zr and eight Ni atoms to form a mixture of corner and face-sharing GeZr4Ni8 cuboctahedra.
DOI: 10.17188/1281887
title: Materials Data on Ta6Co16Ge7 by Materials Project

description: Ta6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.68 Å) and four longer (2.81 Å) Ta–Co bond lengths. All Ta–Ge bond lengths are 2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ta, six Co, and four Ge atoms. There are three shorter (2.56 Å) and three longer (2.70 Å) Co–Co bond lengths. There are one shorter (2.34 Å) and three longer (2.50 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 6-coordinate geometry to three equivalent Ta, three equivalent Co, and three equivalent Ge atoms. All Co–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Ta and eight Co atoms to form a mixture of distorted corner and face-sharing GeTa4Co8 cuboctahedra.
DOI: 10.17188/1281888
title: Materials Data on Nb6Ni16Ge7 by Materials Project

description: Nb6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.74 Å) and four longer (2.83 Å) Nb–Ni bond lengths. All Nb–Ge bond lengths are 2.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Nb, six Ni, and four Ge atoms. There are three shorter (2.60 Å) and three longer (2.68 Å) Ni–Ni bond lengths. There are one shorter (2.32 Å) and three longer (2.53 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nb, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.67 Å. All Ni–Ge bond lengths are 2.34 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Nb and eight Ni atoms to form a mixture of distorted face and corner-sharing GeNb4Ni8 cuboctahedra.
DOI: 10.17188/1281889
title: Materials Data on Zr6Co16Ge7 by Materials Project

description: Zr6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.81 Å) and four longer (2.82 Å) Zr–Co bond lengths. All Zr–Ge bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Zr, six Co, and four Ge atoms. There are three shorter (2.55 Å) and three longer (2.80 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and three longer (2.54 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Zr, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.62 Å. All Co–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner and face-sharing GeZr4Co8 cuboctahedra.
DOI: 10.17188/1281890
title: Materials Data on Hf6Co16Ge7 by Materials Project

description: Hf6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.83 Å) Hf–Co bond lengths. All Hf–Ge bond lengths are 2.93 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Hf, six Co, and four Ge atoms. There are three shorter (2.55 Å) and three longer (2.77 Å) Co–Co bond lengths. There are one shorter (2.40 Å) and three longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Hf, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.64 Å. All Co–Ge bond lengths are 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Hf and eight Co atoms to form a mixture of corner and face-sharing GeHf4Co8 cuboctahedra.
DOI: 10.17188/1281891
title: Materials Data on GaFe3 by Materials Project

description: Fe3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.50 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
DOI: 10.17188/1281892
title: Materials Data on Dy5Mg24 by Materials Project

description: Mg24Dy5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Dy atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.39 Å. There are one shorter (3.21 Å) and one longer (3.70 Å) Mg–Dy bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Dy atoms. There are one shorter (2.88 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Dy bond distances ranging from 3.45–3.60 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to fifteen Mg and one Dy atom. The Dy–Dy bond length is 3.60 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Dy atoms.
DOI: 10.17188/1281893
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of nine PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.30 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1281894
title: Materials Data on In2Se3 by Materials Project

description: In2Se3 crystallizes in the hexagonal P6_5 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.95–3.25 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.51–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three In3+ and one Se2- atom.
DOI: 10.17188/1281895
title: Materials Data on SNClO4 by Materials Project

description: NClSO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloramine molecules, four hydrogen peroxide molecules, and four sulfur dioxide molecules.
DOI: 10.17188/1281896
title: Materials Data on U(WC)4 by Materials Project

description: UW4C4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.57 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.50 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of W–C bond distances ranging from 2.15–2.19 Å. In the second W3+ site, W3+ is bonded to four C4- atoms to form corner-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.08–2.11 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of corner, edge, and face-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of corner, edge, and face-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1281897
title: Materials Data on Ti6Co16Si7 by Materials Project

description: Ti6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ti–Si bond lengths are 2.83 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.45 Å) Co–Si bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.27 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Ti2+ and eight Co1+ atoms to form a mixture of corner and face-sharing SiTi4Co8 cuboctahedra.
DOI: 10.17188/1281898
title: Materials Data on Y4InIr by Materials Project

description: Y4IrIn 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 distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 2.83 Å. Both Y–In bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 3.48 Å. Both Y–In bond lengths are 3.26 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Y–Ir bond lengths are 2.86 Å. All Y–In bond lengths are 3.49 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. In is bonded in a 12-coordinate geometry to nine Y and three equivalent In atoms. All In–In bond lengths are 3.23 Å.
DOI: 10.17188/1281899
title: Materials Data on Zr6Co16Si7 by Materials Project

description: Zr6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.51 Å) Co–Si bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Zr2+ and eight Co1+ atoms to form a mixture of face and corner-sharing SiZr4Co8 cuboctahedra.
DOI: 10.17188/1281900
title: Materials Data on Nb8Zn4C3 by Materials Project

description: Nb8Zn4C3 is H-Phase-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to four equivalent Zn and three C atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Nb–Zn bond lengths. There are two shorter (2.26 Å) and one longer (2.28 Å) Nb–C bond lengths. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form face-sharing CNb6 octahedra. In the second C site, C is bonded to six equivalent Nb atoms to form a mixture of face and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1281901
title: Materials Data on Zn6Sb5 by Materials Project

description: Zn6Sb5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zn2+ is bonded in a 2-coordinate geometry to one Zn2+ and five Sb+2.40- atoms. The Zn–Zn bond length is 2.54 Å. There are a spread of Zn–Sb bond distances ranging from 2.67–3.13 Å. There are two inequivalent Sb+2.40- sites. In the first Sb+2.40- site, Sb+2.40- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second Sb+2.40- site, Sb+2.40- is bonded in a 8-coordinate geometry to six equivalent Zn2+ and two equivalent Sb+2.40- atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Sb–Sb bond lengths.
DOI: 10.17188/1281902
title: Materials Data on YbSeClO3 by Materials Project

description: YbSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl2O5 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.26–2.47 Å. There are one shorter (2.79 Å) and one longer (2.82 Å) Yb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se4+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1281903
title: Materials Data on Hf6Co16Si7 by Materials Project

description: Hf6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Co and four equivalent Si atoms. All Hf–Co bond lengths are 2.76 Å. All Hf–Si bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Hf, six Co, and four Si atoms. There are three shorter (2.51 Å) and three longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.35 Å) and three longer (2.49 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Hf, six Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.54 Å. All Co–Si bond lengths are 2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Co atoms to form a mixture of corner and face-sharing SiHf4Co8 cuboctahedra.
DOI: 10.17188/1281906
title: Materials Data on Hf2Nb3Ge4 by Materials Project

description: Hf2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.76 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Ge bond distances ranging from 2.65–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Hf, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Hf, six Nb, and one Ge atom.
DOI: 10.17188/1281907
title: Materials Data on GeTe by Materials Project

description: GeTe is Tetraauricupride structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Ge–Te bond distances ranging from 3.20–3.22 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ge2+ atoms.
DOI: 10.17188/1281908
title: Materials Data on UInNi4 by Materials Project

description: UNi4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All U–Ni bond lengths are 2.91 Å. All U–In bond lengths are 3.04 Å. Ni is bonded to three equivalent U, six equivalent Ni, and three equivalent In atoms to form a mixture of edge, face, and corner-sharing NiU3In3Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Ni atoms.
DOI: 10.17188/1281909
title: Materials Data on Sb2Se3 by Materials Project

description: Sb2Se3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Sb2Se3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.57 Å) and two longer (2.65 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1281910
title: Materials Data on SrZn13 by Materials Project

description: SrZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Sr–Zn bond lengths are 3.57 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.96 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.
DOI: 10.17188/1281911
title: Materials Data on Fe(CuS)2 by Materials Project

description: Fe(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms.