cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319130
title: Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project

description: Ba2Zn3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing WO4 trigonal pyramids. All W–O bond lengths are 2.10 Å. In the second W3+ site, W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.88 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.33 Å. Tl1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Tl–O bond distances ranging from 2.20–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent W3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent W3+ and four Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OZn4W2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form OBaTl5 octahedra that share corners with four equivalent OBaTl5 octahedra, a cornercorner with one OBa4Tl square pyramid, edges with eight equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and one Tl1+ atom to form distorted OBa4Tl square pyramids that share a cornercorner with one OBaTl5 octahedra, corners with four equivalent OBa4Tl square pyramids, edges with four equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1319132
title: Materials Data on AlCrO3 by Materials Project

description: CrAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent CrO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Al–O bond distances ranging from 1.81–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1319133
title: Materials Data on AlSbO3 by Materials Project

description: AlSbO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.19 Å. Sb3+ is bonded to five O2- atoms to form corner-sharing SbO5 trigonal bipyramids. There are three shorter (2.03 Å) and two longer (2.35 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Sb3+ atom to form a mixture of edge and corner-sharing OAl3Sb tetrahedra.
DOI: 10.17188/1319134
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to five O2- atoms to form corner-sharing TeO5 trigonal bipyramids. There is two shorter (1.80 Å) and three longer (2.18 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te6+ atoms.
DOI: 10.17188/1319136
title: Materials Data on Y2Cu3(WO4)6 by Materials Project

description: Y2Cu3(WO4)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.81–2.16 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of W–O bond distances ranging from 1.76–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms.
DOI: 10.17188/1319138
title: Materials Data on CrS2 (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: 10.17188/1319139
title: Materials Data on V2ZnS4 by Materials Project

description: V2ZnS4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent VS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) V–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Zn–S bond lengths are 2.33 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent V3+ and one Zn2+ atom.
DOI: 10.17188/1319140
title: Materials Data on Ca(CoS2)4 by Materials Project

description: Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ca–S bond lengths are 2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. There are two shorter (2.26 Å) and four longer (2.28 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Co–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1319141
title: Materials Data on Ca(NiS2)4 by Materials Project

description: Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1319142
title: Materials Data on Mg(VS2)2 by Materials Project

description: Mg(VS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–S bond lengths are 2.43 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent VS6 octahedra. All V–S bond lengths are 2.46 Å. S2- is bonded to one Mg2+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SMgV3 trigonal pyramids.
DOI: 10.17188/1319143
title: Materials Data on CaMn2S5 by Materials Project

description: CaMn2S5 crystallizes in the monoclinic Pm 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 S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.07 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.18–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.19–2.35 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.37 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom.
DOI: 10.17188/1319144
title: Materials Data on SnF3 by Materials Project

description: SnF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two SnF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sn–F bond distances ranging from 1.96–2.12 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Sn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn3+ atoms.
DOI: 10.17188/1319146
title: Materials Data on MgV6(FeO6)4 by Materials Project

description: MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mg, one V, and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.
DOI: 10.17188/1319147
title: Materials Data on YTiO3 (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: 10.17188/1319148
title: Materials Data on Ti2ZnO5 by Materials Project

description: Ti2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.13 Å. Zn2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.28–2.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319149
title: Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project

description: Ba2Ca3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.59 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.68 Å) Fe–O bond lengths. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one FeO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.12–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Fe3+ atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Fe2 octahedra, and faces with four equivalent OBa2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with fourteen OBa2Ca2Fe2 octahedra, edges with four OBa2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Tl1+ atom.
DOI: 10.17188/1319150
title: Materials Data on MgFe(SiO3)2 (SG:61) 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: 10.17188/1319151
title: Materials Data on Y2V2O7 (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