cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290482
title: Materials Data on Tm2TeO6 by Materials Project

description: Tm2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Tm–O bond distances ranging from 2.22–2.26 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent TmO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te6+ atom.
DOI: 10.17188/1290483
title: Materials Data on AgBrO4 by Materials Project

description: AgO4Br crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ag3+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.81 Å) Ag–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. Br5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms.
DOI: 10.17188/1290484
title: Materials Data on Li4ZrO4 by Materials Project

description: Li4ZrO4 crystallizes in the orthorhombic Cmcm 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 four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form distorted corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Zr4+ atom.
DOI: 10.17188/1290485
title: Materials Data on Y2Pt2O7 by Materials Project

description: Y2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.45 Å) Y–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Pt–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OY2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1290486
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 crystallizes in the monoclinic P2_1/c 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 four equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.67 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1290488
title: Materials Data on SrSc2O4 by Materials Project

description: SrSc2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.91 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Sc–O bond distances ranging from 2.06–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Sc3+ atoms to form distorted OSr2Sc4 octahedra that share corners with two equivalent OSr2Sc4 octahedra, edges with two equivalent OSr2Sc4 octahedra, and edges with four equivalent OSr2Sc2 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Sc3+ atoms to form distorted OSr2Sc2 tetrahedra that share corners with two equivalent OSr2Sc2 tetrahedra and edges with four equivalent OSr2Sc4 octahedra.
DOI: 10.17188/1290489
title: Materials Data on ZrSeO by Materials Project

description: ZrSeO crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr4+ is bonded in a 3-coordinate geometry to four equivalent Se2- and three equivalent O2- atoms. There are one shorter (2.68 Å) and three longer (2.87 Å) Zr–Se bond lengths. All Zr–O bond lengths are 2.13 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and seven equivalent O2- atoms. There are a spread of Se–O bond distances ranging from 3.11–3.19 Å. O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ and seven equivalent Se2- atoms.
DOI: 10.17188/1290490
title: Materials Data on CaCeO3 by Materials Project

description: CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1290491
title: Materials Data on Rb2MgO2 by Materials Project

description: Rb2MgO2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.19 Å. Mg2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing MgO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.06 Å) Mg–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1290492
title: Materials Data on SrPt3O4 by Materials Project

description: SrPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.10 Å. O2- is bonded to two equivalent Sr2+ and three equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OSr2Pt3 trigonal bipyramids.
DOI: 10.17188/1290494
title: Materials Data on Lu2TeO6 by Materials Project

description: Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom.
DOI: 10.17188/1290495
title: Materials Data on LiCuSi2O5 by Materials Project

description: LiCuSi2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1290496
title: Materials Data on Er2Nb2O7 by Materials Project

description: Er2Nb2O7 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 (2.23 Å) and six longer (2.41 Å) Er–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Nb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra.
DOI: 10.17188/1290497
title: Materials Data on Li2V2S5 by Materials Project

description: Li2V2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.83 Å. V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.18–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+ and two equivalent V4+ atoms.
DOI: 10.17188/1290498
title: Materials Data on Nb3Te4 by Materials Project

description: Nb3Te4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.01 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.
DOI: 10.17188/1290499
title: Materials Data on NdBiO4 by Materials Project

description: NdBiO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Bi5+ atom. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing ONd2Bi2 tetrahedra.
DOI: 10.17188/1290500
title: Materials Data on TaAsO4 by Materials Project

description: TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1290501
title: Materials Data on YHO2 by Materials Project

description: YHO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.22–2.42 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Y3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1290502
title: Materials Data on Li2Zr2O5 by Materials Project

description: Li2Zr2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted OLiZr3 trigonal pyramids that share a cornercorner with one OLi4Zr2 octahedra, corners with four equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and an edgeedge with one OLiZr3 trigonal pyramid. The corner-sharing octahedral tilt angles are 89°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share corners with two equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and edges with four equivalent OLiZr3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1290503
title: Materials Data on Li4CuSi2O7 by Materials Project

description: Li4CuSi2O7 is Stannite-like structured and crystallizes in the monoclinic C2 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 a cornercorner with one CuO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra.
DOI: 10.17188/1290504
title: Materials Data on GdLuO3 by Materials Project

description: GdLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Lu–O bond distances ranging from 2.19–2.23 Å. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Gd3+ atoms to form distorted corner-sharing OGd2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and three equivalent Gd3+ atoms.
DOI: 10.17188/1290505
title: Materials Data on ZrNbO4 by Materials Project

description: ZrNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr3+ and one Nb5+ atom.
DOI: 10.17188/1290506
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.41–3.02 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.
DOI: 10.17188/1290507
title: Materials Data on LaTh4O10 by Materials Project

description: Th4LaO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. La is bonded in a body-centered cubic geometry to eight equivalent O atoms. All La–O bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one La atom to form a mixture of corner and edge-sharing OLaTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.