cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193970
title: Materials Data on CrPbO4 by Materials Project

description: PbCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1193971
title: Materials Data on NiCO3 by Materials Project

description: NiCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one C4+ atom.
DOI: 10.17188/1193972
title: Materials Data on K2Mn2O3 by Materials Project

description: K2Mn2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.84 Å. Mn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mn2+ atoms to form corner-sharing OK4Mn2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1193973
title: Materials Data on NaNiO2 by Materials Project

description: NaNiO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (1.92 Å) and two longer (2.20 Å) Ni–O bond lengths. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193975
title: Materials Data on BaVO3 by Materials Project

description: BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight VO6 octahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent VO6 octahedra. All V–O bond lengths are 1.91 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (1.99 Å) and three longer (2.10 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.89 Å) and three longer (2.08 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1193976
title: Materials Data on BaYCo4O7 by Materials Project

description: YBaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (3.21 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (1.96 Å) and one longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Co+2.25+ atoms.
DOI: 10.17188/1193977
title: Materials Data on Lu2Mn2O7 by Materials Project

description: Lu2Mn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.40 Å) Lu–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193978
title: Materials Data on Ba(FeO2)2 by Materials Project

description: BaFe2O4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OBa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1193979
title: Materials Data on CrHgO4 by Materials Project

description: CrHgO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1193980
title: Materials Data on BaMnO3 by Materials Project

description: BaMnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.90 Å) and six longer (3.11 Å) Ba–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193981
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1193982
title: Materials Data on Mn3WO6 by Materials Project

description: WMn3O6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All W–O bond lengths are 1.96 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All W–O bond lengths are 1.96 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one W6+ and three equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3W trigonal pyramids. In the second O2- site, O2- is bonded to one W6+ and three equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3W tetrahedra.
DOI: 10.17188/1193983
title: Materials Data on Ca2PdWO6 by Materials Project

description: Ca2WPdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent PdO6 octahedra. All Ca–O bond lengths are 2.88 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.93 Å. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one W6+, and one Pd2+ atom.
DOI: 10.17188/1193984
title: Materials Data on YbSb by Materials Project

description: YbSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Sb bond lengths are 3.19 Å. Sb3- is bonded to six equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SbYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193985
title: Materials Data on Ca2CoWO6 by Materials Project

description: Ca2CoWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All W–O bond lengths are 1.96 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Co–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Co2+ atom to form distorted corner-sharing OCa2CoW tetrahedra.
DOI: 10.17188/1193986
title: Materials Data on LaVO4 by Materials Project

description: LaVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.56 Å) La–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom.
DOI: 10.17188/1193987
title: Materials Data on SrWO4 by Materials Project

description: SrWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.61 Å) and four longer (2.65 Å) Sr–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one W6+ atom.
DOI: 10.17188/1193988
title: Materials Data on BaDy2CoO5 by Materials Project

description: Dy2BaCoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.98 Å) Ba–O bond lengths. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.43 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.25 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Dy3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1193989
title: Materials Data on BaFe(Si2O5)2 by Materials Project

description: BaFeSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1193990
title: Materials Data on Sr3NiPtO6 by Materials Project

description: Sr3NiPtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Pt–O bond lengths are 2.05 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Pt4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiPt octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1193991
title: Materials Data on Rb2NiO2 by Materials Project

description: Rb2NiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing RbO5 square pyramids. There are one shorter (2.87 Å) and four longer (2.99 Å) Rb–O bond lengths. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.72 Å. O2- is bonded to five equivalent Rb1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing ORb5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1193992
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.41 Å) and six longer (2.81 Å) La–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Mn–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1193993
title: Materials Data on PrVO4 by Materials Project

description: PrVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.54 Å) Pr–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one V5+ atom.
DOI: 10.17188/1193994
title: Materials Data on PrNiO3 by Materials Project

description: PrNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.40 Å) and six longer (2.72 Å) Pr–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1193995
title: Materials Data on Y(FeO2)2 by Materials Project

description: YFe2O4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent YO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OY3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Fe+2.50+ atom to form OY3Fe tetrahedra that share corners with nine equivalent OY3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OY3Fe tetrahedra.