cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298736
title: Materials Data on Ca3Ta2O8 by Materials Project

description: Ca3Ta2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO4 tetrahedra and edges with four equivalent CaO6 octahedra. There are two shorter (2.34 Å) and four longer (2.41 Å) Ca–O bond lengths. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with nine CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ta–O bond distances ranging from 1.86–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ta5+ atom.
DOI: 10.17188/1298737
title: Materials Data on RbB3Te2O9 by Materials Project

description: RbB3Te2O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one B3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one B3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one B3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one B3+ atom.
DOI: 10.17188/1298738
title: Materials Data on Li3NbOF6 by Materials Project

description: Li3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.37 Å. There are a spread of Li–F bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to one O2- and six F1- atoms to form distorted LiOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.94–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.54 Å. There are a spread of Li–F bond distances ranging from 2.02–2.41 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent LiOF6 pentagonal bipyramids and an edgeedge with one LiOF6 pentagonal bipyramid. The Nb–O bond length is 1.77 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.14 Å. O2- is bonded in a 2-coordinate geometry to three Li1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Nb5+ atom to form distorted corner-sharing FLi3Nb tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom.
DOI: 10.17188/1298739
title: Materials Data on Ca3Ta2O8 by Materials Project

description: Ca3Ta2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1298740
title: Materials Data on Ba4ZrO6 by Materials Project

description: Ba4ZrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.17 Å. O2- is bonded to five Ba2+ and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1298741
title: Materials Data on DySeO3 by Materials Project

description: DySeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.17–2.48 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Dy and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Dy atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom.
DOI: 10.17188/1298742
title: Materials Data on Ba4Ta2O9 by Materials Project

description: Ba4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.66 Å) and three longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.56 Å) and three longer (2.74 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent BaO6 pentagonal pyramids, edges with three equivalent BaO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. There are three shorter (1.95 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom.
DOI: 10.17188/1298743
title: Materials Data on Ho3ReO7 by Materials Project

description: Ho3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ho–O bond distances ranging from 2.22–2.63 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Ho–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (1.99 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Re5+ atom. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and two equivalent Re5+ atoms.
DOI: 10.17188/1298744
title: Materials Data on Y2Ge2O7 by Materials Project

description: Y2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.17 Å) and six longer (2.48 Å) Y–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra.
DOI: 10.17188/1298745
title: Materials Data on MgSO3 by Materials Project

description: MgSO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S4+ atom.
DOI: 10.17188/1298747
title: Materials Data on BaTa4O11 by Materials Project

description: BaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.73 Å) Ba–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.10 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Ta5+ atoms.
DOI: 10.17188/1298748
title: Materials Data on YSeO3 by Materials Project

description: YSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.49 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Y and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom.
DOI: 10.17188/1298749
title: Materials Data on Ho(Bi3O5)4 by Materials Project

description: Ho(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ho3+ is bonded to four equivalent O2- atoms to form HoO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Ho–O bond lengths are 2.17 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one HoO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded to one Ho3+ and three equivalent Bi+3.08+ atoms to form corner-sharing OHoBi3 tetrahedra.
DOI: 10.17188/1298750
title: Materials Data on Y4Ga2O9 by Materials Project

description: Y4Ga2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.85 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, edges with two equivalent YO6 octahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.28–2.54 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Ga3+ atoms to form a mixture of corner and edge-sharing OY2Ga2 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY2Ga2 tetrahedra and edges with two OY4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OY3Ga tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Ga3+ atom.
DOI: 10.17188/1298752
title: Materials Data on Na6Bi2C4SO16 by Materials Project

description: Na6C4Bi2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.56 Å. S4+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S4+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1298753
title: Materials Data on Zn9Fe15O32 (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: 10.17188/1298755
title: Materials Data on BaV10O17 (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: 10.17188/1298756
title: Materials Data on LiCr2(PO4)2 (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: 10.17188/1298757
title: Materials Data on V3CrNi2(PO4)6 (SG:146) 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: 10.17188/1298758
title: Materials Data on Li5Fe6(BO3)6 (SG:8) 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