cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289732
title: Materials Data on Li5TaO5 by Materials Project

description: Li5TaO5 crystallizes in the monoclinic C2/m 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 distorted LiO5 square pyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent TaO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.16 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of corner and edge-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of corner and edge-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of corner and edge-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1289733
title: Materials Data on NaLaO2 by Materials Project

description: NaLaO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.50–2.98 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (2.43 Å) and four longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are two shorter (2.44 Å) and four longer (2.47 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°.
DOI: 10.17188/1289734
title: Materials Data on RbTaO3 by Materials Project

description: RbTaO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.84–2.95 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.94 Å) and three longer (2.16 Å) Ta–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1289735
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with four equivalent CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Sr–I bond distances ranging from 3.26–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one SrI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–I bond distances ranging from 3.04–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1289736
title: Materials Data on ReO3 by Materials Project

description: ReO3 is High-temperature superconductor-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
DOI: 10.17188/1289737
title: Materials Data on La2Pt2O7 by Materials Project

description: La2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.58 Å) La–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pt–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1289738
title: Materials Data on In2Sn2O7 by Materials Project

description: In2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.46 Å) In–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.
DOI: 10.17188/1289739
title: Materials Data on KPrPCO7 by Materials Project

description: KPrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. Pr4+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.67 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr4+, and one P5+ atom.
DOI: 10.17188/1289740
title: Materials Data on Cu3(TeO5)2 by Materials Project

description: Cu3(TeO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cu3(TeO5)2 ribbon oriented in the (1, 1, 0) direction. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.11 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.51–2.17 Å. Te6+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.39–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.67+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1289741
title: Materials Data on Cu2O3 by Materials Project

description: Cu2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three equivalent Cu3+ atoms.
DOI: 10.17188/1289742
title: Materials Data on Al2Si2O7 by Materials Project

description: Al2Si2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five equivalent SiO4 tetrahedra and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.93 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with five equivalent AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.
DOI: 10.17188/1289743
title: Materials Data on CaTb2O4 by Materials Project

description: CaTb2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Ca–O bond lengths are 2.32 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TbO6 octahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Tb–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OCaTb3 trigonal pyramids.
DOI: 10.17188/1289745
title: Materials Data on Ti3N2O3 by Materials Project

description: Ti3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are one shorter (1.89 Å) and one longer (2.14 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There is one shorter (1.90 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.40 Å. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are one shorter (2.01 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.
DOI: 10.17188/1289747
title: Materials Data on Ga4SiO8 by Materials Project

description: Ga4SiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ga–O bond distances ranging from 1.93–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.73 Å) and four longer (1.90 Å) Si–O bond length. 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 two equivalent Ga3+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two equivalent Si4+ atoms.
DOI: 10.17188/1289748
title: Materials Data on Ti3N2O3 by Materials Project

description: Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.
DOI: 10.17188/1289749
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.
DOI: 10.17188/1289750
title: Materials Data on Cs2O by Materials Project

description: Cs2O is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are two shorter (2.84 Å) and one longer (3.27 Å) Cs–O bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing OCs6 octahedra. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1289751
title: Materials Data on SrCaI4 (SG:14) 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: 10.17188/1289752
title: Materials Data on Ce2Ti2O7 by Materials Project

description: Ce2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded to eight O2- atoms to form distorted CeO8 hexagonal bipyramids that share edges with six equivalent CeO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.24 Å) and six longer (2.56 Å) Ce–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent CeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1289753
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.81–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids.
DOI: 10.17188/1289754
title: Materials Data on CeSmO2 (SG:141) 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