cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320990
title: Materials Data on TaZn2FeO6 by Materials Project

description: TaFeZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.30 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Fe3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Fe2 tetrahedra.
DOI: 10.17188/1320991
title: Materials Data on CaSb2O5 by Materials Project

description: CaSb2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.82 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.66 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.67 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.66 Å. In the fourth Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom.
DOI: 10.17188/1320992
title: Materials Data on Ca2TaWO6 by Materials Project

description: Ca2TaWO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.07 Å) Ta–O bond lengths. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of W–O bond distances ranging from 2.12–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted corner-sharing OCa2W2 tetrahedra.
DOI: 10.17188/1320993
title: Materials Data on Ge3(WO6)2 by Materials Project

description: Ge3(WO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All W–O bond lengths are 1.95 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Ge4+ atom.
DOI: 10.17188/1320994
title: Materials Data on Mg3V2(GeO4)3 by Materials Project

description: Mg3V2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.28 Å) and four longer (2.42 Å) Mg–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All V–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one V3+, and one Ge4+ atom.
DOI: 10.17188/1320995
title: Materials Data on Zn3Si4(BiO7)2 (SG:15) 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: 10.17188/1320996
title: Materials Data on Y(WO2)2 by Materials Project

description: Y(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Y–O bond lengths are 2.23 Å. There are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six WO6 octahedra. All W–O bond lengths are 2.23 Å. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three W+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYW3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent W+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYW3 tetrahedra.
DOI: 10.17188/1320997
title: Materials Data on TaZn2WO6 by Materials Project

description: TaWZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of W–O bond distances ranging from 2.15–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 67–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.
DOI: 10.17188/1320998
title: Materials Data on Ge3(MoO6)2 by Materials Project

description: Ge3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 1.94 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Ge4+ atom.
DOI: 10.17188/1320999
title: Materials Data on Ca3Co2(GeO4)3 by Materials Project

description: Ca3Co2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.53 Å) Ca–O bond lengths. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Co–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co3+, and one Ge4+ atom.
DOI: 10.17188/1321000
title: Materials Data on CaSn2O5 by Materials Project

description: CaSn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the third Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the fourth Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom.
DOI: 10.17188/1321001
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1321002
title: Materials Data on YTi2O4 by Materials Project

description: YTi2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. Ti+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. O2- is bonded to two equivalent Y3+ and two equivalent Ti+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra.
DOI: 10.17188/1321003
title: Materials Data on MgSn2O5 by Materials Project

description: MgSn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.37 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.40 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.23 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.24 Å. In the third Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.24 Å. In the fourth Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sn4+ atom.
DOI: 10.17188/1321004
title: Materials Data on CaBi2O5 by Materials Project

description: CaBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.85 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom.
DOI: 10.17188/1321005
title: Materials Data on Zn3Si4(AgO7)2 (SG:15) 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: 10.17188/1321006
title: Materials Data on Mg3Ge3(MoO6)2 by Materials Project

description: Mg3Ge3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.43 Å) Mg–O bond lengths. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 2.14 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mo3+, and one Ge4+ atom.
DOI: 10.17188/1321007
title: Materials Data on Zn3Co2(GeO4)3 by Materials Project

description: Co2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.92 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.23 Å) and four longer (2.41 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one Co3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.5519/qd.ass9pid4
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (27 records)
DOI: 10.17188/1321008
title: Materials Data on Mg3Co2(GeO4)3 by Materials Project

description: Mg3Co2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.23 Å) and four longer (2.37 Å) Mg–O bond lengths. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.93 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Co3+, and one Ge4+ atom.
DOI: 10.17188/1321009
title: Materials Data on Mg3Si4(AgO7)2 (SG:15) 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