cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320807
title: Materials Data on V2Zn2O5 by Materials Project

description: V2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.34 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.64 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra.
DOI: 10.17188/1320808
title: Materials Data on Ca2CuSbO6 by Materials Project

description: Ca2CuSbO6 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 2.40–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1320809
title: Materials Data on Ca2V2O5 by Materials Project

description: Ca2V2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. V3+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There is one shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent V3+ atoms to form distorted OCa4V2 octahedra that share corners with eight equivalent OCa2V2 tetrahedra, edges with two equivalent OCa4V2 octahedra, and edges with two equivalent OCa2V2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent V3+ atoms to form distorted OCa2V2 tetrahedra that share corners with four equivalent OCa4V2 octahedra, corners with four equivalent OCa2V2 tetrahedra, and an edgeedge with one OCa4V2 octahedra. The corner-sharing octahedra tilt angles range from 10–78°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent V3+ atoms.
DOI: 10.17188/1320810
title: Materials Data on Zn2Cr2O5 by Materials Project

description: Cr2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cr3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Cr3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Cr3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cr3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Cr3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 trigonal pyramids.
DOI: 10.17188/1320811
title: Materials Data on MgCrO3 by Materials Project

description: MgCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.60 Å. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr4+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Cr4+ atoms.
DOI: 10.17188/1320812
title: Materials Data on Ca2Fe2O5 by Materials Project

description: Ca2Fe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with eight equivalent OCa2Fe2 tetrahedra, edges with two equivalent OCa4Fe2 octahedra, and edges with two equivalent OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with four equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and an edgeedge with one OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–72°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1320813
title: Materials Data on Mg2Mo2O5 by Materials Project

description: Mg2Mo2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are three shorter (2.07 Å) and one longer (2.16 Å) Mo–O bond lengths. In the second Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo3+ atoms to form corner-sharing OMg2Mo2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo3+ atoms to form corner-sharing OMg2Mo2 tetrahedra.
DOI: 10.17188/1320814
title: Materials Data on Mg2Nb2MoO8 (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: 10.17188/1320815
title: Materials Data on Zn2W2O5 by Materials Project

description: W2Zn2O5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two W2Zn2O5 sheets oriented in the (0, 0, 1) direction. W3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.99 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W3+ atoms.
DOI: 10.17188/1320816
title: Materials Data on Zn2Ni2O5 by Materials Project

description: Ni2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.53 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and four Zn2+ atoms to form distorted OZn4Ni2 octahedra that share corners with eight OZn2Ni2 tetrahedra, corners with four OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two OZn2Ni2 tetrahedra, and edges with four OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni2 tetrahedra that share corners with four equivalent OZn4Ni2 octahedra, corners with four OZn2Ni2 tetrahedra, corners with four equivalent OZn2Ni2 trigonal pyramids, an edgeedge with one OZn4Ni2 octahedra, and edges with two equivalent OZn2Ni2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–64°. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni2 tetrahedra that share corners with four equivalent OZn4Ni2 octahedra, corners with four OZn2Ni2 tetrahedra, corners with four equivalent OZn2Ni2 trigonal pyramids, an edgeedge with one OZn4Ni2 octahedra, and edges with two equivalent OZn2Ni2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–64°. In the fourth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with two equivalent OZn4Ni2 octahedra, corners with four equivalent OZn2Ni2 tetrahedra, corners with two equivalent OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two equivalent OZn2Ni2 tetrahedra, and an edgeedge with one OZn2Ni2 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the fifth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with two equivalent OZn4Ni2 octahedra, corners with four equivalent OZn2Ni2 tetrahedra, corners with two equivalent OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two equivalent OZn2Ni2 tetrahedra, and an edgeedge with one OZn2Ni2 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1320817
title: Materials Data on Ca2Ni2O5 by Materials Project

description: Ca2Ni2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.87–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ni3+ atoms to form distorted edge-sharing OCa4Ni2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1320818
title: Materials Data on Ca2W2O5 by Materials Project

description: Ca2W2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 2.01–2.39 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.99–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent W3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra.
DOI: 10.17188/1320819
title: Materials Data on CaCoO3 by Materials Project

description: CaCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.60 Å. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Co4+ atoms.
DOI: 10.17188/1320820
title: Materials Data on MnZnO3 (SG:62) 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: 10.17188/1320821
title: Materials Data on CaWO3 by Materials Project

description: CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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 2.33–2.81 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 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.06 Å) and two longer (2.15 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms.
DOI: 10.17188/1320823
title: Materials Data on CaNiO3 by Materials Project

description: CaNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ni–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ni4+ atoms to form distorted corner-sharing OCa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1320824
title: Materials Data on Ca2Mo2O5 by Materials Project

description: Ca2Mo2O5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.03 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.46 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mo3+ atoms to form edge-sharing OCa4Mo2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Mo3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mo3+ atoms to form edge-sharing OCa4Mo2 octahedra.
DOI: 10.17188/1320825
title: Materials Data on Nb2Zn2CuO8 (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: 10.17188/1320826
title: Materials Data on Sb2O3 (SG:63) 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: 10.17188/1320828
title: Materials Data on ZnCrO3 by Materials Project

description: CrZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Cr–O bond distances ranging from 1.91–2.03 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom.