cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707346
title: Materials Data on V2H15(NO4)3 by Materials Project

description: V2NH7O12(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four V2NH7O12 clusters. In each V2NH7O12 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.55 Å. In the second V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.52 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom.
DOI: 10.17188/1707348
title: Materials Data on Y4Fe13Si2(SbO14)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: 10.17188/1707351
title: Materials Data on Ba2AlTlW2O7 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: 10.17188/1707352
title: Materials Data on ZnFe3(SnS4)2 by Materials Project

description: Fe3Zn(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.29 Å) and two longer (2.38 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are two shorter (2.38 Å) and two longer (2.41 Å) Zn–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe+2.67+, one Zn2+, and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded to two equivalent Fe+2.67+, one Zn2+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SZnFe2Sn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn3+ atom.
DOI: 10.17188/1707353
title: Materials Data on TlH6C3S3(O4F3)3 by Materials Project

description: TlH6(SO4)3(CF3)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four fluoroform molecules and two TlH6(SO4)3 sheets oriented in the (1, 0, 0) direction. In each TlH6(SO4)3 sheet, Tl1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.31 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and one S+4.67+ atom.
DOI: 10.17188/1707354
title: Materials Data on Ca3(AlP2)2 by Materials Project

description: Ca3Al2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form distorted CaP6 octahedra that share corners with seven CaP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Ca–P bond distances ranging from 2.85–3.31 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with ten equivalent CaP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent CaP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Ca–P bond distances ranging from 2.84–3.05 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight CaP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five CaP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–83°. There are a spread of Al–P bond distances ranging from 2.37–2.42 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1707355
title: Materials Data on Ba(InSb2)2 by Materials Project

description: Ba(InSb2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ba–Sb bond distances ranging from 3.61–3.85 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.83–2.90 Å. In the second In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.96 Å) In–Sb bond lengths. There are four inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Ba2+ and three In2+ atoms to form distorted edge-sharing SbBa3In3 octahedra. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In2+, and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In2+, and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.41 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a distorted see-saw-like geometry to one Ba2+, three In2+, and two equivalent Sb+1.50- atoms.
DOI: 10.17188/1707356
title: Materials Data on Sm2Mo4O15 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: 10.17188/1707357
title: Materials Data on ErPdPb by Materials Project

description: ErPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Er–Pd bond lengths. There are two shorter (3.25 Å) and four longer (3.37 Å) Er–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.84 Å. Pb is bonded in a distorted q6 geometry to six equivalent Er and four Pd atoms.
DOI: 10.17188/1707358
title: Materials Data on Rb3EuCl6 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: 10.17188/1707359
title: Materials Data on Y2NiRuO6 by Materials Project

description: Y2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.76 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OY2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1707362
title: Materials Data on Th2Si3Ir by Materials Project

description: Th2IrSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are six shorter (3.16 Å) and two longer (3.17 Å) Th–Si bond lengths. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.18 Å) and two longer (3.21 Å) Th–Si bond lengths. Ir4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ir–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Ir4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Ir4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1707363
title: Materials Data on Ba4Y2FeCu5O14 by Materials Project

description: Ba4Y2FeCu5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.42 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu+2.20+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu+2.20+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms.
DOI: 10.17188/1707366
title: Materials Data on InAgSnS4 by Materials Project

description: AgInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.54 Å) and two longer (2.55 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.65 Å) and two longer (2.68 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.59 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one In3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SIn2AgSn trigonal pyramids.
DOI: 10.17188/1707367
title: Materials Data on NaB by Materials Project

description: NaB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent B atoms to form a mixture of corner and edge-sharing NaB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–B bond lengths are 2.68 Å. B is bonded to six equivalent Na atoms to form a mixture of corner and edge-sharing BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707368
title: Materials Data on Pm3Cr by Materials Project

description: Pm3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Cr atoms to form distorted PmPm8Cr4 cuboctahedra that share corners with twelve equivalent PmPm8Cr4 cuboctahedra, edges with eight equivalent PmPm8Cr4 cuboctahedra, edges with eight equivalent CrPm12 cuboctahedra, faces with four equivalent CrPm12 cuboctahedra, and faces with ten equivalent PmPm8Cr4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.48 Å) Pm–Pm bond lengths. All Pm–Cr bond lengths are 3.48 Å. In the second Pm site, Pm is bonded in a distorted square co-planar geometry to eight equivalent Pm and four equivalent Cr atoms. All Pm–Cr bond lengths are 3.41 Å. Cr is bonded to twelve Pm atoms to form CrPm12 cuboctahedra that share corners with four equivalent CrPm12 cuboctahedra, edges with eight equivalent CrPm12 cuboctahedra, edges with sixteen equivalent PmPm8Cr4 cuboctahedra, faces with four equivalent CrPm12 cuboctahedra, and faces with eight equivalent PmPm8Cr4 cuboctahedra.
DOI: 10.17188/1707370
title: Materials Data on Pr3Tl5 by Materials Project

description: Pr3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Pr–Tl bond distances ranging from 3.17–3.77 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Pr–Tl bond distances ranging from 3.32–3.60 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Pr and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.47 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Pr and four Tl atoms. There are two shorter (3.18 Å) and one longer (3.46 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Pr and four Tl atoms.
DOI: 10.17188/1707371
title: Materials Data on Mn3V6(FeO6)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: 10.17188/1707372
title: Materials Data on CoCu2GeSe4 by Materials Project

description: Cu2CoGeSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Co–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.47 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Co2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCoCu2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Co2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCoCu2Ge tetrahedra. In the third Se2- site, Se2- is bonded to one Co2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCoCu2Ge tetrahedra.