cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728384
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.92 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–96°. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–96°. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.90 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 52–84°. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 53–83°.
DOI: 10.17188/1728385
title: Materials Data on Sr2PIO4 by Materials Project

description: Sr2PO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one I1- atom. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. The Sr–I bond length is 3.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.
DOI: 10.17188/1728386
title: Materials Data on Co(C4N3)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: 10.17188/1728387
title: Materials Data on LiFeSiO4 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: 10.17188/1728388
title: Materials Data on BaHf(BO3)2 by Materials Project

description: BaHf(BO3)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.83 Å. Hf4+ is bonded in an octahedral geometry to six O2- atoms. All Hf–O bond lengths are 2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Hf4+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Hf4+, and one B3+ atom.
DOI: 10.17188/1728389
title: Materials Data on MgFe2(SiO3)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: 10.17188/1728390
title: Materials Data on MgCd by Materials Project

description: MgCd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing MgCd8 cuboctahedra. All Mg–Cd bond lengths are 3.08 Å. Cd is bonded to eight equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CdMg8 cuboctahedra.
DOI: 10.17188/1728391
title: Materials Data on H7C2SBrN4 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: 10.17188/1728392
title: Materials Data on CsRuN2 by Materials Project

description: CsRuN2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.62 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.55–3.61 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the third Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Ru5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Ru5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms.
DOI: 10.17188/1728393
title: Materials Data on SrFeP(O2F)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: 10.17188/1728394
title: Materials Data on LiDy(WO4)2 by Materials Project

description: LiDy(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.15 Å) Li–O bond lengths. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Dy–O bond distances ranging from 2.24–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Dy3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent W6+ atoms.
DOI: 10.17188/1728395
title: Materials Data on NbFe3 by Materials Project

description: Fe3Nb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Fe atoms to form NbFe12 cuboctahedra that share corners with twelve equivalent NbFe12 cuboctahedra, edges with twenty-four equivalent FeNb4Fe8 cuboctahedra, faces with six equivalent NbFe12 cuboctahedra, and faces with twelve equivalent FeNb4Fe8 cuboctahedra. All Nb–Fe bond lengths are 2.64 Å. Fe is bonded to four equivalent Nb and eight equivalent Fe atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent FeNb4Fe8 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with sixteen equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with fourteen equivalent FeNb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å.
DOI: 10.17188/1728396
title: Materials Data on La4Mg by Materials Project

description: MgLa4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight MgLa4 clusters. Mg is bonded in a tetrahedral geometry to four equivalent La atoms. All Mg–La bond lengths are 2.99 Å. La is bonded in a distorted single-bond geometry to one Mg atom.
DOI: 10.17188/1728398
title: Materials Data on Mg(N3Cl)2 by Materials Project

description: Mg(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N atoms to form MgN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Mg–N bond lengths are 2.20 Å. N is bonded in a single-bond geometry to one Mg2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.93 Å. Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent MgN6 octahedra.
DOI: 10.17188/1728399
title: Materials Data on TiCrAgS4 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: 10.17188/1728400
title: Materials Data on LiMn2F5 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: 10.17188/1728401
title: Materials Data on Y3Ge by Materials Project

description: Y3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are two shorter (3.24 Å) and two longer (3.36 Å) Y–Ge bond lengths. Ge is bonded to twelve equivalent Y atoms to form a mixture of face and corner-sharing GeY12 cuboctahedra.
DOI: 10.17188/1728402
title: Materials Data on RbSn2(PO4)3 by Materials Project

description: RbSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.83 Å) and six longer (3.33 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six shorter (2.99 Å) and six longer (3.42 Å) Rb–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. All Sn–O bond lengths are 2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and edges with two RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1728403
title: Materials Data on Zr3NbZn8 by Materials Project

description: Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Zr–Zr bond lengths. There are three shorter (3.05 Å) and nine longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Nb, and twelve Zn atoms. The Zr–Nb bond length is 3.13 Å. There are a spread of Zr–Zn bond distances ranging from 3.04–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Zn atoms. All Zr–Nb bond lengths are 3.18 Å. There are three shorter (2.98 Å) and nine longer (3.05 Å) Zr–Zn bond lengths. Nb is bonded in a 4-coordinate geometry to four Zr and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 3.01–3.05 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Nb2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.62 Å. In the second Zn site, Zn is bonded to five Zr, one Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5NbZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.63 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Nb, and six Zn atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr3Nb3Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra.
DOI: 10.17188/1728405
title: Materials Data on Nd3Ir by Materials Project

description: Nd3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nd3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) Nd–Ir bond lengths. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Nd–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1728407
title: Materials Data on Fe4(AsO7)3 by Materials Project

description: (Fe4As3O14)2(O2)7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one Fe4As3O14 framework. In the Fe4As3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. All As–O bond lengths are 1.71 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom.
DOI: 10.17188/1728408
title: Materials Data on Rb2MnP2 by Materials Project

description: Rb2MnP2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2MnP2 cluster. Rb1+ is bonded in a single-bond geometry to one P2- atom. The Rb–P bond length is 3.15 Å. Mn2+ is bonded in a linear geometry to two equivalent P2- atoms. Both Mn–P bond lengths are 2.21 Å. P2- is bonded in a linear geometry to one Rb1+ and one Mn2+ atom.
DOI: 10.17188/1728409
title: Materials Data on Ca5(CN3)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: 10.17188/1728411
title: Materials Data on Li2V2F7 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: 10.17188/1728412
title: Materials Data on Al2Si2PbO10 by Materials Project

description: Al2PbSi2O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. Pb is bonded to five O atoms to form PbO5 square pyramids that share corners with four equivalent AlO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Pb–O bond distances ranging from 2.28–2.53 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent PbO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a single-bond geometry to one Pb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Al, one Pb, and one Si atom.
DOI: 10.17188/1728413
title: Materials Data on Cr3Cu2NiSe8 by Materials Project

description: Cr3NiCu2Se8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr4+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent NiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.50 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Ni–Se bond lengths are 2.49 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent NiSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr4+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Cr4+, one Ni2+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeCr2CuNi trigonal pyramids.