cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318511
title: Materials Data on MnO2 by Materials Project

description: MnO2 is zeta iron carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms.
DOI: 10.17188/1318512
title: Materials Data on CaCr2(SiO4)3 (SG:142) 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: 10.17188/1318513
title: Materials Data on Ca2Nb2CoO9 by Materials Project

description: Ca2Nb2CoO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.77 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 2.37–2.64 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There is two shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Nb5+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co4+ atom to form distorted corner-sharing OCa2NbCo trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom.
DOI: 10.17188/1318514
title: Materials Data on Mg2Fe2(SiO4)3 (SG:142) 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: 10.17188/1318518
title: Materials Data on VZnP2O7 (SG:14) 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: 10.17188/1318521
title: Materials Data on Y2(NiO3)3 by Materials Project

description: Y2(NiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two Y3+ and two Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1318522
title: Materials Data on V2P2O9 by Materials Project

description: (VO)2P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.90–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.
DOI: 10.17188/1318524
title: Materials Data on VNiP2O9 by Materials Project

description: VNiP2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.70–2.15 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1318525
title: Materials Data on Y5Be6Fe3(SiO5)6 (SG:1) 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: 10.17188/1318527
title: Materials Data on Y2Ti3O9 by Materials Project

description: Y2Ti3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.73 Å. There are two 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 19–35°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Y3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ti4+ atoms.
DOI: 10.17188/1318528
title: Materials Data on MgV2(BiO5)2 by Materials Project

description: MgV2(BiO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four VO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent MgO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two VO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Bi–O bond distances ranging from 2.14–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one V5+, and one Bi4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi4+ atom.
DOI: 10.17188/1318529
title: Materials Data on MgMnP2O7 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: 10.17188/1318530
title: Materials Data on MgNiP2O7 (SG:14) 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: 10.17188/1318531
title: Materials Data on Mn4ZnS8 by Materials Project

description: Mn4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–S bond lengths are 2.45 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.36 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318532
title: Materials Data on Zn(CrS2)4 by Materials Project

description: Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.41 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1318533
title: Materials Data on MgFeP2O7 (SG:14) 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: 10.17188/1318534
title: Materials Data on MgTi4O8 by Materials Project

description: MgTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–O bond lengths are 2.17 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1318535
title: Materials Data on CaTi2O5 by Materials Project

description: CaTi2O5 crystallizes in the orthorhombic Pmmn 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 2.40–2.61 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom.
DOI: 10.17188/1318536
title: Materials Data on Mn2ZnO4 (SG:141) 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