cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290508
title: Materials Data on Li2CuSnO4 by Materials Project

description: Li2CuSnO4 crystallizes in the monoclinic C2/c 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 SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are four shorter (2.02 Å) and two longer (2.51 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290509
title: Materials Data on Li2Ti(TeO4)3 by Materials Project

description: Li2Ti(TeO4)3 crystallizes in the monoclinic P2 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 distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.
DOI: 10.17188/1290510
title: Materials Data on Sr3Nb4O13 by Materials Project

description: Sr3Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr3Nb4O13 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.82 Å) Sr–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.73 Å) and four longer (2.08 Å) Nb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb2 tetrahedra.
DOI: 10.17188/1290511
title: Materials Data on FeO by Materials Project

description: FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Fe–O bond distances ranging from 2.19–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Fe–O bond distances ranging from 2.17–2.21 Å. O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.
DOI: 10.17188/1290512
title: Materials Data on SrLaBr5 by Materials Project

description: SrLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrLaBr5 sheet oriented in the (-1, 0, 1) direction. Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids, edges with two equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.07–3.36 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids and edges with four equivalent LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent La3+ atoms.
DOI: 10.17188/1290513
title: Materials Data on SrLaBr5 by Materials Project

description: SrLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.03–3.46 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.06–3.19 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.
DOI: 10.17188/1290514
title: Materials Data on Er2Pt2O7 by Materials Project

description: Er2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.42 Å) Er–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1290515
title: Materials Data on Er2TiO5 by Materials Project

description: Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.55–2.34 Å. In the fourth Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.66–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.26–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Er3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Er3+ atoms.
DOI: 10.17188/1290517
title: Materials Data on LaMgI5 by Materials Project

description: MgLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two MgLaI5 sheets oriented in the (0, 1, 0) direction. Mg2+ is bonded to six I1- atoms to form edge-sharing MgI6 octahedra. There are a spread of Mg–I bond distances ranging from 2.94–2.99 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.60 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms.
DOI: 10.17188/1290518
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.30 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.
DOI: 10.17188/1290519
title: Materials Data on SmDyO3 by Materials Project

description: DySmO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Dy–O bond distances ranging from 2.25–2.31 Å. Sm3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sm3+ atoms to form distorted corner-sharing OSm2Dy2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1290520
title: Materials Data on ErNbO4 by Materials Project

description: ErNbO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.36 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290521
title: Materials Data on ErAlO3 by Materials Project

description: ErAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.61 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Al3+ atoms to form distorted corner-sharing OEr2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1290522
title: Materials Data on Cs3TmO3 by Materials Project

description: Cs3TmO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent TmO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.96–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.30 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.44 Å. Tm3+ is bonded to four O2- atoms to form TmO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one TmO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Tm3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Tm3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Tm3+ atom.
DOI: 10.17188/1290523
title: Materials Data on Ga2HgO4 by Materials Project

description: HgGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.88–2.00 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to one Hg2+ and three Ga3+ atoms to form distorted corner-sharing OGa3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms.