cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289896
title: Materials Data on Li5Nb2Cu3O10 by Materials Project

description: Li5Nb2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one LiO6 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three equivalent NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Li–O bond distances ranging from 2.07–2.76 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 trigonal bipyramids, edges with four equivalent NbO6 octahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five LiO6 trigonal bipyramids, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2NbCu2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2NbCu2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi3Nb2 square pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Nb5+, and two Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Nb5+, and one Cu+1.67+ atom.
DOI: 10.17188/1289897
title: Materials Data on Sc2O3 by Materials Project

description: Sc2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.08 Å) and three longer (2.22 Å) Sc–O bond lengths. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OSc4 trigonal pyramids.
DOI: 10.17188/1289898
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.31 Å. There are two shorter (2.18 Å) and one longer (2.46 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.10–2.36 Å. There are one shorter (2.21 Å) and one longer (2.71 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent OHf6 octahedra, corners with four NHf4 tetrahedra, an edgeedge with one OHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one OHf6 octahedra, corners with four NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to six Hf4+ atoms to form distorted OHf6 octahedra that share corners with six NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with six NHf4 tetrahedra.
DOI: 10.17188/1289899
title: Materials Data on BaTl2O4 by Materials Project

description: Tl2BaO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.03 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form OBa2Tl4 octahedra that share corners with two equivalent OBa2Tl4 octahedra, corners with eight equivalent OBa2Tl3 trigonal bipyramids, edges with two equivalent OBa2Tl4 octahedra, edges with four equivalent OBa2Tl2 tetrahedra, and edges with six equivalent OBa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Tl3+ atoms to form distorted OBa2Tl2 tetrahedra that share corners with two equivalent OBa2Tl2 tetrahedra, corners with ten equivalent OBa2Tl3 trigonal bipyramids, edges with four equivalent OBa2Tl4 octahedra, and edges with two equivalent OBa2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form distorted OBa2Tl3 trigonal bipyramids that share corners with four equivalent OBa2Tl4 octahedra, corners with five equivalent OBa2Tl2 tetrahedra, corners with two equivalent OBa2Tl3 trigonal bipyramids, edges with three equivalent OBa2Tl4 octahedra, an edgeedge with one OBa2Tl2 tetrahedra, and edges with five equivalent OBa2Tl3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°.
DOI: 10.17188/1289900
title: Materials Data on Dy2Sb2O7 by Materials Project

description: Dy2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.51 Å) Dy–O bond lengths. Sb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sb–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sb4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Sb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1289901
title: Materials Data on Y2TeO6 by Materials Project

description: Y2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom.
DOI: 10.17188/1289902
title: Materials Data on ScHO2 by Materials Project

description: ScOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.14 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1289903
title: Materials Data on BaNa6O4 by Materials Project

description: Na6BaO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.69 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent BaO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Na–O bond lengths. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Ba–O bond lengths are 2.56 Å. O2- is bonded to six Na1+ and one Ba2+ atom to form a mixture of distorted corner and edge-sharing OBaNa6 pentagonal bipyramids.
DOI: 10.17188/1289904
title: Materials Data on DyClO by Materials Project

description: DyOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Dy–O bond lengths are 2.25 Å. There are four shorter (3.09 Å) and one longer (3.10 Å) Dy–Cl bond lengths. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Dy3+ atoms.
DOI: 10.17188/1289905
title: Materials Data on ZrSn2 by Materials Project

description: ZrSn2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.30 Å. Sn is bonded in a 10-coordinate geometry to five equivalent Zr and five equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.28 Å.
DOI: 10.17188/1289906
title: Materials Data on HgO2 by Materials Project

description: HgO2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two HgO2 ribbons oriented in the (1, 0, 1) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.11 Å. O is bonded in a distorted water-like geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.
DOI: 10.17188/1289907
title: Materials Data on NdIO by Materials Project

description: NdOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOI sheet oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Nd–O bond lengths are 2.35 Å. All Nd–I bond lengths are 3.48 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1289908
title: Materials Data on LuGaO3 by Materials Project

description: LuGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and three longer (2.00 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OLu3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1289909
title: Materials Data on Li5BO4 by Materials Project

description: Li5BO4 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 O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.53 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedra tilt angles range from 57–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.
DOI: 10.17188/1289910
title: Materials Data on LiCuTeO4 by Materials Project

description: LiCuTeO4 is Hausmannite-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 distorted LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (1.99 Å) and two longer (2.07 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two equivalent Te6+ atoms.
DOI: 10.17188/1289911
title: Materials Data on Cu3OF5 by Materials Project

description: Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.96–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cu–F bond distances ranging from 1.85–2.33 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (1.97 Å) and two longer (2.03 Å) Cu–F bond lengths. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.
DOI: 10.17188/1289912
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BaLaI5 sheet oriented in the (-1, 0, 1) direction. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.45–3.67 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent BaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.20–3.39 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms.
DOI: 10.17188/1289913
title: Materials Data on Li2HfO3 by Materials Project

description: Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1289915
title: Materials Data on La2Pr2O7 by Materials Project

description: Pr2La2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Pr–O bond lengths are 2.36 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.62 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with six equivalent OLa2Pr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Pr2 tetrahedra.