cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711923
title: Materials Data on Sr8Co3N8 by Materials Project

description: Sr8Co3N8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.61–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.50–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.61–2.73 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.74–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 16–49°. In the second N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 17–49°. In the third N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 18–63°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1711924
title: Materials Data on BaLaGa3O7 by Materials Project

description: BaLaGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+, two equivalent La3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OBaLa2Ga tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and two Ga3+ atoms.
DOI: 10.17188/1711925
title: Materials Data on Mg3Bi by Materials Project

description: Mg3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Bi bond lengths are 3.27 Å. Bi is bonded to twelve equivalent Mg atoms to form BiMg12 cuboctahedra that share corners with twelve equivalent BiMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, and faces with twelve equivalent MgMg8Bi4 cuboctahedra.
DOI: 10.17188/1711926
title: Materials Data on CrCo2Ge by Materials Project

description: Co2CrGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All Cr–Co bond lengths are 2.49 Å. All Cr–Ge bond lengths are 2.87 Å. Co is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.49 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Cr and eight equivalent Co atoms.
DOI: 10.17188/1711927
title: Materials Data on Gd3BWO9 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: 10.17188/1711928
title: Materials Data on SrAlH3 by Materials Project

description: SrH3Al is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one SrH3 framework. In the SrH3 framework, Sr is bonded to six equivalent H atoms to form corner-sharing SrH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–H bond lengths are 2.29 Å. H is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1711929
title: Materials Data on KLu3F10 by Materials Project

description: KLu3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.72 Å) and twelve longer (3.16 Å) K–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.32 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra.
DOI: 10.17188/1711930
title: Materials Data on LiVOF3 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: 10.17188/1711931
title: Materials Data on K2YTlF6 by Materials Project

description: K2YTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.42 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.18 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.64 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Y3+, and one Tl1+ atom.
DOI: 10.17188/1711933
title: Materials Data on Hf3Ni by Materials Project

description: Hf3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ni atoms to form distorted HfHf8Ni4 cuboctahedra that share corners with twelve equivalent HfHf8Ni4 cuboctahedra, edges with eight equivalent NiHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ni4 cuboctahedra, faces with four equivalent NiHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Ni4 cuboctahedra. All Hf–Hf bond lengths are 3.00 Å. All Hf–Ni bond lengths are 3.00 Å. Ni is bonded to twelve equivalent Hf atoms to form NiHf12 cuboctahedra that share corners with twelve equivalent NiHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Ni4 cuboctahedra, faces with six equivalent NiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ni4 cuboctahedra.
DOI: 10.17188/1711935
title: Materials Data on Na2FeO3 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: 10.17188/1711936
title: Materials Data on Na(CrS2)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: 10.17188/1711937
title: Materials Data on W(ClO)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: 10.17188/1711938
title: Materials Data on LiVF5 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: 10.17188/1711939
title: Materials Data on LaSi3Rh by Materials Project

description: LaRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Si atoms. There are four shorter (3.39 Å) and one longer (3.42 Å) La–Rh bond lengths. There are a spread of La–Si bond distances ranging from 3.14–3.37 Å. Rh is bonded in a 5-coordinate geometry to five equivalent La and five Si atoms. All Rh–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent La, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent La, two equivalent Rh, and two equivalent Si atoms.
DOI: 10.17188/1711941
title: Materials Data on K2P4PtBrO11 by Materials Project

description: K2P4O11PtBr crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of eight bromoplatinum molecules and two K2P4O11 sheets oriented in the (0, 0, 1) direction. In each K2P4O11 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.86 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.75+ atoms. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two equivalent P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent P+4.75+ atoms.
DOI: 10.17188/1711942
title: Materials Data on Na5Cr2P(CO4)4 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: 10.17188/1711943
title: Materials Data on La2I2O by Materials Project

description: La2OI2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one La2OI2 cluster. La2+ is bonded in a linear geometry to one O2- and one I1- atom. The La–O bond length is 2.11 Å. The La–I bond length is 2.98 Å. O2- is bonded in a linear geometry to two equivalent La2+ atoms. I1- is bonded in a single-bond geometry to one La2+ atom.
DOI: 10.17188/1711944
title: Materials Data on Cs2ScCuF6 by Materials Project

description: Cs2ScCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.14 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.06 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.38 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Cu1+ atom.
DOI: 10.17188/1711946
title: Materials Data on ReBi3O8 by Materials Project

description: Bi3ReO8 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1711947
title: Materials Data on Ca3MnCSO25 by Materials Project

description: Ca3MnSO22CO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two carbonic acid molecules and two Ca3MnSO22 sheets oriented in the (0, 0, 1) direction. In each Ca3MnSO22 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.60 Å. Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.12 Å) Mn–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one O atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1711948
title: Materials Data on V2O5 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: 10.17188/1711949
title: Materials Data on ErC3O8 by Materials Project

description: ErC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.15–2.63 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Er and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Er and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a linear geometry to one Er and one C atom.
DOI: 10.17188/1711950
title: Materials Data on K2WS4 by Materials Project

description: K2WS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.84 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.60 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of W–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom. In the third S2- site, S2- is bonded to four K1+ and one W6+ atom to form distorted corner-sharing SK4W square pyramids.
DOI: 10.17188/1711951
title: Materials Data on Cu12Sb3AsS16 by Materials Project

description: Cu12Sb3AsS16 is Stannite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one AsS4 tetrahedra, corners with three SbS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SbS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sb–S bond lengths are 2.48 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) As–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the fourth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the fifth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the sixth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the seventh S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra.