cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299765
title: Materials Data on Tm2GeO5 by Materials Project

description: Tm2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.64 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.30 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Tm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ge4+ atom.
DOI: 10.17188/1299766
title: Materials Data on Li2Cr2(SO4)3 by Materials Project

description: Li2Cr2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.54 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+3.33+ atom.
DOI: 10.17188/1299767
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra.
DOI: 10.17188/1299768
title: Materials Data on ScMn2O5 by Materials Project

description: ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.21 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OScMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with four OSc2Mn2 trigonal pyramids and edges with four equivalent OScMn3 trigonal pyramids.
DOI: 10.17188/1299769
title: Materials Data on LaHoO3 by Materials Project

description: LaHoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ho–O bond distances ranging from 2.23–2.28 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ho–O bond distances ranging from 2.25–2.27 Å. La3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Ho2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three equivalent La3+ atoms.
DOI: 10.17188/1299770
title: Materials Data on LiAlVO4 by Materials Project

description: LiVAlO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.78 Å) and two longer (1.82 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Al3+ atom.
DOI: 10.17188/1299771
title: Materials Data on HoErO3 by Materials Project

description: ErHoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Ho3+ atoms to form OHo3Er tetrahedra that share corners with twelve OHoEr3 tetrahedra, edges with three equivalent OHo3Er tetrahedra, and edges with two equivalent OHoEr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three Ho3+ atoms to form distorted OHo3Er tetrahedra that share corners with ten OHo3Er tetrahedra, corners with four equivalent OHoEr3 trigonal pyramids, and edges with four OHoEr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Er3+ and one Ho3+ atom to form distorted OHoEr3 trigonal pyramids that share corners with nine OHoEr3 tetrahedra, corners with three equivalent OHoEr3 trigonal pyramids, and edges with three equivalent OHo3Er tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Ho3+ atom to form distorted OHoEr3 tetrahedra that share corners with six equivalent OHo3Er tetrahedra, corners with six equivalent OHoEr3 trigonal pyramids, and edges with three equivalent OHo3Er tetrahedra.
DOI: 10.17188/1299772
title: Materials Data on Dy2WO6 by Materials Project

description: Dy2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Dy–O bond distances ranging from 2.27–2.44 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.54 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with two equivalent ODy2W2 trigonal pyramids, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2W2 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent W6+ atoms to form distorted ODy2W2 trigonal pyramids that share corners with two equivalent ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and edges with two equivalent ODy2W2 trigonal pyramids.
DOI: 10.17188/1299776
title: Materials Data on Li6Mn3Ni(PO4)6 (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: 10.17188/1299777
title: Materials Data on Li2MnPCO7 (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: 10.17188/1299778
title: Materials Data on Mg2Mn3O8 by Materials Project

description: Mg2Mn3O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with seven MnO6 octahedra, corners with two equivalent MgO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Mn4+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Mn4+ atoms to form distorted OMg2Mn2 tetrahedra that share a cornercorner with one OMg2Mn2 tetrahedra, a cornercorner with one OMgMn3 trigonal pyramid, an edgeedge with one OMg2Mn2 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Mn4+ atoms.
DOI: 10.17188/1299779
title: Materials Data on Ho(ClO4)3 by Materials Project

description: Ho(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.40 Å) and three longer (2.44 Å) Ho–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1299780
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.76–3.00 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.17 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.
DOI: 10.17188/1299781
title: Materials Data on GdTa3O9 by Materials Project

description: GdTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.74 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms.
DOI: 10.17188/1299782
title: Materials Data on Ho2(SeO4)3 by Materials Project

description: Ho2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.21–2.25 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom.