cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289755
title: Materials Data on SnO2 by Materials Project

description: SnO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. O2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1289756
title: Materials Data on Na2O by Materials Project

description: Na2O is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are one shorter (2.31 Å) and two longer (2.33 Å) Na–O bond lengths. O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1289757
title: Materials Data on CeOF by Materials Project

description: CeOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ce–O bond lengths are 2.36 Å. All Ce–F bond lengths are 2.61 Å. O2- is bonded to four equivalent Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with four equivalent OCe4 tetrahedra, corners with twelve equivalent FCe4 tetrahedra, edges with two equivalent FCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form distorted FCe4 tetrahedra that share corners with four equivalent FCe4 tetrahedra, corners with twelve equivalent OCe4 tetrahedra, edges with two equivalent OCe4 tetrahedra, and edges with four equivalent FCe4 tetrahedra.
DOI: 10.17188/1289759
title: Materials Data on Sr3(AsO4)2 by Materials Project

description: Sr3(AsO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.89 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one As5+ atom.
DOI: 10.17188/1289760
title: Materials Data on BaYCl5 by Materials Project

description: BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent YCl6 octahedra, edges with two equivalent YCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–Cl bond distances ranging from 3.06–3.28 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with two equivalent YCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289761
title: Materials Data on Na6MgO4 (SG:137) 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: 10.17188/1289762
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1289764
title: Materials Data on Ba2YCl7 by Materials Project

description: Ba2YCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.70 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.74–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1289765
title: Materials Data on Dy2TiO5 by Materials Project

description: Dy2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.58 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids.
DOI: 10.17188/1289766
title: Materials Data on Tl2Pb2O7 by Materials Project

description: Tl2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.55 Å) Tl–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pb–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Pb4+ atoms to form a mixture of distorted corner and edge-sharing OTl2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OTl4 tetrahedra.
DOI: 10.17188/1289767
title: Materials Data on YErO3 by Materials Project

description: ErYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Er–O bond distances ranging from 2.21–2.30 Å. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Y3+ atoms to form distorted corner-sharing OY2Er2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289808
title: Materials Data on CuReO4 by Materials Project

description: CuReO4 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.78–2.24 Å. Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1289809
title: Materials Data on In2Pt2O7 by Materials Project

description: Pt2In2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.02 Å. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.19 Å) and six longer (2.40 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form OIn4 tetrahedra that share corners with sixteen OIn4 tetrahedra and edges with six equivalent OIn2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt4+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Pt2 tetrahedra.
DOI: 10.17188/1289810
title: Materials Data on Ba2IrO4 by Materials Project

description: Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1289811
title: Materials Data on TiBi2O5 by Materials Project

description: Bi2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289812
title: Materials Data on Ag2GeO4 (SG:70) 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: 10.17188/1289813
title: Materials Data on SmTlO2 by Materials Project

description: SmTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.38 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.96 Å. O2- is bonded to three equivalent Sm3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge, face, and corner-sharing OSm3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1289815
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi is bonded to six equivalent O atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.30 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi atoms.
DOI: 10.17188/1289816
title: Materials Data on NdInO3 by Materials Project

description: NdInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.94 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.18 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form distorted corner-sharing ONd2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent In3+ atoms.
DOI: 10.17188/1289817
title: Materials Data on Li5BiS4 by Materials Project

description: Li5BiS4 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 four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–S bond distances ranging from 2.45–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–S bond distances ranging from 2.45–2.55 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.80 Å) and two longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.
DOI: 10.17188/1289818
title: Materials Data on NaHoO2 by Materials Project

description: NaHoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.32 Å) and two longer (2.88 Å) Na–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent HoO6 octahedra, edges with four equivalent HoO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.29 Å) and four longer (2.32 Å) Ho–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.32 Å) and one longer (2.88 Å) O–Na bond lengths.
DOI: 10.17188/1289819
title: Materials Data on La2MgO4 by Materials Project

description: La2O3MgO is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.00 Å) and two longer (2.26 Å) Mg–O bond lengths. La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent La3+ atoms.
DOI: 10.17188/1289820
title: Materials Data on NaLiO by Materials Project

description: NaLiO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NaO6 cuboctahedra. There are four shorter (2.54 Å) and two longer (2.62 Å) Na–O bond lengths. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.94 Å) and one longer (1.95 Å) Li–O bond length. O2- is bonded in a distorted trigonal planar geometry to six equivalent Na1+ and three equivalent Li1+ atoms.
DOI: 10.17188/1289821
title: Materials Data on CuSb(PO4)2 by Materials Project

description: CuSb(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.54 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Sb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom.
DOI: 10.17188/1289822
title: Materials Data on Tl2Ge2O7 by Materials Project

description: Tl2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tl3+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.18 Å) and six longer (2.51 Å) Tl–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form corner-sharing OTl4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1289823
title: Materials Data on YScO3 by Materials Project

description: YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.