cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666891
title: Materials Data on Na2Mn2O3 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: 10.17188/1666892
title: Materials Data on Sb2(I3N)3 by Materials Project

description: Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Sb5+ and two N+0.33- atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the ninth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms.
DOI: 10.17188/1666894
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with twelve LiLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with twelve equivalent MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with five equivalent MgLi6Mg10 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with ten MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fifteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 Å. In the third Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with five equivalent MgLi6Mg10 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with ten MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fifteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with twelve MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, edges with twelve MgLi6Mg6 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to six Li and ten equivalent Mg atoms to form distorted MgLi6Mg10 cuboctahedra that share corners with ten LiLi6Mg6 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with eight LiLi6Mg6 cuboctahedra, edges with sixteen MgLi6Mg6 cuboctahedra, faces with sixteen equivalent MgLi6Mg10 cuboctahedra, and faces with eighteen LiLi6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–6.26 Å.
DOI: 10.17188/1666896
title: Materials Data on Na3SO4F by Materials Project

description: Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are one shorter (2.44 Å) and one longer (2.50 Å) Na–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. F1- is bonded to six equivalent Na1+ atoms to form corner-sharing FNa6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1666897
title: Materials Data on SrLaMnNbO6 by Materials Project

description: LaSrMnNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Mn–O bond distances ranging from 2.19–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OSrLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Sr2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OSrLaMnNb tetrahedra.
DOI: 10.17188/1666898
title: Materials Data on CdAg by Materials Project

description: AgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Cd atoms to form distorted AgCd6Ag6 cuboctahedra that share corners with eighteen equivalent AgCd6Ag6 cuboctahedra, edges with six equivalent AgCd6Ag6 cuboctahedra, edges with twelve equivalent CdCd6Ag6 cuboctahedra, faces with eight equivalent AgCd6Ag6 cuboctahedra, and faces with twelve equivalent CdCd6Ag6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.12 Å) Ag–Ag bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Ag–Cd bond lengths. Cd is bonded to six equivalent Ag and six equivalent Cd atoms to form distorted CdCd6Ag6 cuboctahedra that share corners with eighteen equivalent CdCd6Ag6 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with twelve equivalent AgCd6Ag6 cuboctahedra, faces with eight equivalent CdCd6Ag6 cuboctahedra, and faces with twelve equivalent AgCd6Ag6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.12 Å) Cd–Cd bond lengths.
DOI: 10.17188/1666899
title: Materials Data on Li2CoPCO7 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: 10.17188/1666902
title: Materials Data on Pu3Au by Materials Project

description: Pu3Au is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.24 Å) and two longer (3.30 Å) Pu–Au bond lengths. Au is bonded to twelve equivalent Pu atoms to form a mixture of face and corner-sharing AuPu12 cuboctahedra.
DOI: 10.17188/1666903
title: Materials Data on ScFe2BO5 by Materials Project

description: ScFe2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–64°. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.08 Å) and four longer (2.24 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Fe2+ atoms to form OSc2Fe2 tetrahedra that share corners with three equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, and an edgeedge with one OSc2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and three Fe2+ atoms to form OSc2Fe3 square pyramids that share corners with two equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, edges with three equivalent OSc2Fe3 square pyramids, and an edgeedge with one OSc2Fe2 tetrahedra.
DOI: 10.17188/1666904
title: Materials Data on Li3Fe2P2(CO7)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: 10.17188/1666905
title: Materials Data on Li2MnOF3 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: 10.17188/1666906
title: Materials Data on Ba2La3Ti3NbO15 by Materials Project

description: Ba2La3Ti3NbO15 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.91 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.74 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.83 Å) and three longer (2.21 Å) Ti–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.89 Å) and three longer (2.18 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one Nb5+ atom.
DOI: 10.17188/1666907
title: Materials Data on Ta4Ni2N by Materials Project

description: Ta4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ta–Ni bond lengths are 2.50 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.78 Å) and two longer (3.04 Å) Ta–Ni bond lengths. Both Ta–N bond lengths are 2.17 Å. Ni is bonded in a 12-coordinate geometry to nine Ta and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.66 Å. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1666908
title: Materials Data on Sr4GaSi3 by Materials Project

description: Sr4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Ga and six Si atoms. The Sr–Ga bond length is 3.49 Å. There are four shorter (3.29 Å) and two longer (3.30 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Sr–Ga bond lengths are 3.37 Å. There are four shorter (3.29 Å) and one longer (3.42 Å) Sr–Si bond lengths. In the third Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Sr–Ga bond lengths are 3.30 Å. There are two shorter (3.39 Å) and one longer (3.44 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.29–3.42 Å. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.
DOI: 10.17188/1666911
title: Materials Data on TbNdFe17 by Materials Project

description: TbNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.29 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the fourth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.62 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.22 Å. In the sixth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms.
DOI: 10.17188/1666912
title: Materials Data on Cu3As by Materials Project

description: Cu3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Cu–As bond lengths are 2.64 Å. As3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of corner and face-sharing AsCu12 cuboctahedra.
DOI: 10.17188/1666913
title: Materials Data on KCo by Materials Project

description: KCo is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven equivalent Co atoms. There are a spread of K–Co bond distances ranging from 3.29–3.71 Å. Co is bonded in a 9-coordinate geometry to seven equivalent K and two equivalent Co atoms. Both Co–Co bond lengths are 2.18 Å.
DOI: 10.17188/1666914
title: Materials Data on LiFeSnO4 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: 10.17188/1666915
title: Materials Data on Sc2InTc by Materials Project

description: Sc2TcIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2TcIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Tc and one In atom. The Sc–Tc bond length is 2.20 Å. The Sc–In bond length is 2.94 Å. Tc is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1666917
title: Materials Data on KRuN 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: 10.17188/1666918
title: Materials Data on KCd4As3 by Materials Project

description: KCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form KAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent KAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All K–As bond lengths are 3.45 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent KAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.71 Å) and one longer (3.25 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.71 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to eight Cd2+ atoms.
DOI: 10.17188/1666919
title: Materials Data on Cr2CuO4 by Materials Project

description: CuCr2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.01 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Cu–O bond lengths are 2.00 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.