cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193790
title: Materials Data on TmNiO3 by Materials Project

description: TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.58 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two Ni3+ atoms to form distorted corner-sharing OTm2Ni2 trigonal pyramids.
DOI: 10.17188/1193791
title: Materials Data on MgV2O5 by Materials Project

description: MgV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.33 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form corner-sharing OMg2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V4+ atom.
DOI: 10.17188/1193792
title: Materials Data on Sr8Fe8O23 by Materials Project

description: Sr8Fe8O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.63–2.97 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1193793
title: Materials Data on Y6WO12 by Materials Project

description: Y6WO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.74 Å. W6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one W6+ atom. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1193795
title: Materials Data on V2PO5 by Materials Project

description: V2(PO4)O crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.09 Å) and four longer (2.12 Å) V–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent V+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V+2.50+ and one P5+ atom.
DOI: 10.17188/1193797
title: Materials Data on NaO2 by Materials Project

description: NaO2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, corners with six equivalent ONa3O tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. All Na–O bond lengths are 2.42 Å. O is bonded to three equivalent Na and one O atom to form distorted ONa3O tetrahedra that share corners with three equivalent NaO6 octahedra, corners with thirteen equivalent ONa3O tetrahedra, and an edgeedge with one ONa3O tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. The O–O bond length is 1.35 Å.
DOI: 10.17188/1193798
title: Materials Data on Ba2NiTeO6 by Materials Project

description: Ba2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two 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 TeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.06 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ni4+, and one Te4+ atom.
DOI: 10.17188/1193799
title: Materials Data on CaMoO3 by Materials Project

description: CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.82 Å. Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo4+ atoms to form distorted corner-sharing OCa2Mo2 tetrahedra.
DOI: 10.17188/1193800
title: Materials Data on LiV2O5 by Materials Project

description: LiV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms.
DOI: 10.17188/1193801
title: Materials Data on Sr2CdWO6 by Materials Project

description: Sr2CdWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. All W–O bond lengths are 1.96 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Cd–O bond distances ranging from 2.31–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Cd2+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one W6+, and one Cd2+ atom to form distorted corner-sharing OSr2CdW tetrahedra.
DOI: 10.17188/1193802
title: Materials Data on VCrMoO7 by Materials Project

description: VMoCrO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom.
DOI: 10.17188/1193803
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.
DOI: 10.17188/1193804
title: Materials Data on NiMoO4 by Materials Project

description: NiMoO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent NiO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.16 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are four shorter (2.07 Å) and two longer (2.12 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1193805
title: Materials Data on MnPd by Materials Project

description: MnPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.71 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1193806
title: Materials Data on BaCo2(PO4)2 by Materials Project

description: BaCo2(PO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six shorter (2.91 Å) and six longer (3.20 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1193807
title: Materials Data on Na4FeO4 by Materials Project

description: Na4FeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. All Fe–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the third O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom.
DOI: 10.17188/1193808
title: Materials Data on YbCrO4 by Materials Project

description: YbCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.46 Å) Yb–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.66 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Cr5+ atom.
DOI: 10.17188/1193809
title: Materials Data on HoVO3 by Materials Project

description: HoVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.71 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent V3+ atoms to form distorted corner-sharing OHo2V2 trigonal pyramids.
DOI: 10.17188/1193810
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.79 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms.