cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290356
title: Materials Data on TaNbO5 by Materials Project

description: NbTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom.
DOI: 10.17188/1290357
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are four shorter (3.30 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (3.15 Å) and two longer (3.19 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1290358
title: Materials Data on Cu(SbO2)2 by Materials Project

description: CuSb2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.48 Å) Cu–O bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.98 Å) and two longer (2.00 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1290359
title: Materials Data on ZrSeO by Materials Project

description: ZrSeO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent O2- atoms. There are four shorter (2.90 Å) and one longer (2.97 Å) Zr–Se bond lengths. All Zr–O bond lengths are 2.23 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ atoms. O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1290360
title: Materials Data on Tb3NbO7 by Materials Project

description: Tb3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.22–2.64 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.65 Å) Tb–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290361
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share a cornercorner with one PbI6 pentagonal pyramid, edges with three equivalent PbI6 pentagonal pyramids, and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. Pb2+ is bonded to six I1- atoms to form distorted PbI6 pentagonal pyramids that share corners with two equivalent PbI6 pentagonal pyramids, a cornercorner with one CaI5 trigonal bipyramid, an edgeedge with one PbI6 pentagonal pyramid, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Pb–I bond distances ranging from 3.16–3.39 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1290362
title: Materials Data on Li3Nb6O11 by Materials Project

description: Li3Nb6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six NbO5 square pyramids. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine NbO5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb+3.17+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Nb+3.17+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Nb+3.17+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.17+ atoms.
DOI: 10.17188/1290363
title: Materials Data on AgBrO4 by Materials Project

description: AgO4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with two equivalent AgO7 pentagonal bipyramids, corners with seven equivalent BrO4 tetrahedra, and edges with two equivalent AgO7 pentagonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.41–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.65 Å. Br5+ is bonded to four O2- atoms to form BrO4 tetrahedra that share corners with seven equivalent AgO7 pentagonal bipyramids.
DOI: 10.17188/1290421
title: Materials Data on Mg(AgO2)2 by Materials Project

description: Mg(AgO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. All Mg–O bond lengths are 2.00 Å. There are three inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Ag–O bond lengths. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.03 Å. In the third Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Ag3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ag3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1290422
title: Materials Data on Sm2Pt2O7 by Materials Project

description: Sm2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.51 Å) Sm–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1290423
title: Materials Data on Sm4U2O11 by Materials Project

description: U2Sm4O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.42 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to one U5+ and three Sm3+ atoms to form distorted OSm3U tetrahedra that share corners with ten OSm4 tetrahedra and edges with five OSm3U tetrahedra. In the third O2- site, O2- is bonded to two equivalent U5+ and two Sm3+ atoms to form a mixture of edge and corner-sharing OSm2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent U5+ and two equivalent Sm3+ atoms to form OSm2U2 tetrahedra that share corners with eight OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Sm3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent U5+ and two equivalent Sm3+ atoms to form OSm2U2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with four OSm3U tetrahedra. In the seventh O2- site, O2- is bonded to one U5+ and three Sm3+ atoms to form OSm3U tetrahedra that share corners with ten OSm4 tetrahedra and edges with five OSm2U2 tetrahedra.
DOI: 10.17188/1290424
title: Materials Data on Rb2ZrO3 by Materials Project

description: Rb2ZrO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Zr4+ atom.
DOI: 10.17188/1290425
title: Materials Data on Er3TaO7 by Materials Project

description: Er3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Er–O bond distances ranging from 2.19–2.68 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.63 Å) Er–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with four equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1290427
title: Materials Data on LaHoO3 by Materials Project

description: LaHoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ho–O bond distances ranging from 2.24–2.30 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Ho2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent La3+ atoms.
DOI: 10.17188/1290428
title: Materials Data on Li2Nb4O11 by Materials Project

description: Li2Nb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.71 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.50 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1290429
title: Materials Data on Sr3LiTa4(O6F)2 by Materials Project

description: LiSr3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six equivalent O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.76 Å. Both Li–F bond lengths are 1.97 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form distorted SrO6F2 hexagonal bipyramids that share edges with four equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.69 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.43 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ta–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two equivalent Ta+4.75+ atoms. F1- is bonded to one Li1+ and three equivalent Sr2+ atoms to form distorted corner-sharing FSr3Li tetrahedra.
DOI: 10.17188/1290430
title: Materials Data on Li5FeS4 by Materials Project

description: Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 64–67°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.
DOI: 10.17188/1290431
title: Materials Data on Zr2Bi2O7 by Materials Project

description: Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.62 Å) Bi–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 Zr4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra.