cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318636
title: Materials Data on CaNiWO6 by Materials Project

description: CaWNiO6 crystallizes in the monoclinic Pc 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 2.31–2.60 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ni–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Ni4+ atom.
DOI: 10.17188/1318637
title: Materials Data on CaSi4(NiO6)2 (SG:5) 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: 10.17188/1318638
title: Materials Data on CaMn2(SiO3)4 (SG:5) 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: 10.17188/1318642
title: Materials Data on MgV2O6 by Materials Project

description: MgV2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.99 Å) and four longer (2.07 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.61 Å) and four longer (1.91 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.67 Å) and four longer (1.87 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V5+ atom.
DOI: 10.17188/1318643
title: Materials Data on Sr6YTl3(Cu2O7)3 by Materials Project

description: Sr6YTl3(Cu2O7)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.37 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.99 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.05 Å) and four longer (2.65 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Tl–O bond distances ranging from 2.12–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Tl3+ atom.
DOI: 10.17188/1318644
title: Materials Data on Y2(CuO2)3 (SG:12) 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: 10.17188/1318645
title: Materials Data on Mg(Mo3O8)2 by Materials Project

description: Mg(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Mg(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one MgO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms.
DOI: 10.17188/1318646
title: Materials Data on CaCu2(Si2O5)4 by Materials Project

description: CaCu2(Si2O5)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.62 Å) Ca–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one Si4+ atom.
DOI: 10.17188/1318647
title: Materials Data on ScMo3O8 by Materials Project

description: ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.13 Å) and three longer (2.14 Å) Sc–O bond lengths. Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+4.67+ atoms.
DOI: 10.17188/1318648
title: Materials Data on ZnCr2F12 by Materials Project

description: Cr2ZnF12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cr2ZnF12 ribbon oriented in the (1, 0, 0) direction. Cr5+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.53–2.31 Å. Zn2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.70 Å) and two longer (2.08 Å) Zn–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Cr5+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Zn2+ atom.
DOI: 10.17188/1318649
title: Materials Data on AlFe3(SiO4)3 (SG:206) 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: 10.17188/1318650
title: Materials Data on Ba2Tl2Zn3(CoO3)4 (SG:139) 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: 10.17188/1318651
title: Materials Data on EuCuO3 by Materials Project

description: EuCuO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.97 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Eu3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu3+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Eu3+ and one Cu3+ atom.
DOI: 10.17188/1318657
title: Materials Data on CaV2(BiO5)2 by Materials Project

description: CaV2(BiO5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with five VO4 tetrahedra, and edges with two BiO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.71 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 corners with two equivalent CaO7 pentagonal bipyramids and corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.67–1.88 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three VO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three VO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.05–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom.
DOI: 10.17188/1318658
title: Materials Data on MnO2 (SG:166) 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: 10.17188/1318659
title: Materials Data on Mg(CoO2)2 (SG:227) 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: 10.17188/1318660
title: Materials Data on Ca3(CoO3)2 by Materials Project

description: Ca3Co2O6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca3Co2O6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.12–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.16–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the second Co3+ site, Co3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded to four Ca2+ and one Co3+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Co3+ atoms.
DOI: 10.17188/1318661
title: Materials Data on CoO2 (SG:166) 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: 10.17188/1318662
title: Materials Data on Al4(BiSe4)3 (SG:68) 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: 10.17188/1318663
title: Materials Data on MgV4O8 by Materials Project

description: MgV4O8 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 VO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–O bond lengths are 2.18 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All V–O bond lengths are 2.07 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 V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318664
title: Materials Data on VP2O7 (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: 10.17188/1318665
title: Materials Data on ZnCo2S5 by Materials Project

description: Co2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.15–2.22 Å. In the second Co4+ site, Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.15–2.22 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.38–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Co4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Co2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Co4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Co4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Co4+, two equivalent Zn2+, and one S2- atom. The S–S bond length is 2.14 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Co4+, two equivalent Zn2+, and one S2- atom.
DOI: 10.17188/1318666
title: Materials Data on MoP2O7 (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: 10.17188/1318667
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SbO2 sheets oriented in the (0, 0, 1) direction. Sb is bonded to six equivalent O atoms to form distorted edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.19 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Sb atoms.
DOI: 10.17188/1318668
title: Materials Data on Ti(SiO3)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