cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319569
title: Materials Data on VZnO3 by Materials Project

description: VZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OV2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one Zn2+ atom.
DOI: 10.17188/1319570
title: Materials Data on NiF4 by Materials Project

description: NiF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two NiF4 clusters. Ni4+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.75 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom.
DOI: 10.17188/1319571
title: Materials Data on AlWF5 (SG:71) 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: 10.17188/1319572
title: Materials Data on AlCoF5 (SG:71) 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: 10.17188/1319573
title: Materials Data on AlCrF5 (SG:71) 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: 10.17188/1319574
title: Materials Data on MgVO3 by Materials Project

description: MgVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.90 Å) and four longer (1.99 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+ and two equivalent V4+ atoms.
DOI: 10.17188/1319575
title: Materials Data on MgCoO3 (SG:62) 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: 10.17188/1319579
title: Materials Data on MoF5 by Materials Project

description: MoF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two MoF5 sheets oriented in the (0, 0, 1) direction. Mo5+ is bonded to eight F1- atoms to form a mixture of corner and edge-sharing MoF8 hexagonal bipyramids. There are a spread of Mo–F bond distances ranging from 1.89–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mo5+ atoms.
DOI: 10.17188/1319580
title: Materials Data on W2O5 by Materials Project

description: W2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W5+ site, W5+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.
DOI: 10.17188/1319581
title: Materials Data on MgFeO3 by Materials Project

description: MgFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.66 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two equivalent Fe atoms to form corner-sharing OMg2Fe2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Mg and two equivalent Fe atoms.
DOI: 10.17188/1319582
title: Materials Data on V4ZnO8 (SG:8) 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: 10.17188/1319583
title: Materials Data on MnAlO3 by Materials Project

description: MnAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.35 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent MnO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–83°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1319584
title: Materials Data on AlVO3 (SG:62) 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: 10.17188/1319585
title: Materials Data on AlMoO3 by Materials Project

description: MoAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mo–O bond distances ranging from 2.11–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–82°. There is two shorter (1.77 Å) and two longer (1.89 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mo3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1319586
title: Materials Data on WF5 by Materials Project

description: WF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two WF5 sheets oriented in the (0, 0, 1) direction. W5+ is bonded to eight F1- atoms to form a mixture of edge and corner-sharing WF8 hexagonal bipyramids. There are a spread of W–F bond distances ranging from 1.91–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent W5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent W5+ atoms.
DOI: 10.17188/1319587
title: Materials Data on AlFeO3 (SG:62) 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: 10.17188/1319588
title: Materials Data on Ca2Bi3O8 by Materials Project

description: Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are four shorter (2.38 Å) and two longer (2.41 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra.
DOI: 10.17188/1319589
title: Materials Data on AlAgO3 by Materials Project

description: AgAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are three shorter (1.97 Å) and two longer (2.11 Å) Ag–O bond lengths. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded to one Ag3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Ag tetrahedra.
DOI: 10.17188/1319590
title: Materials Data on AlSnO3 by Materials Project

description: SnAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.16 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.26 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Sn3+ atom to form a mixture of edge and corner-sharing OAl3Sn tetrahedra.
DOI: 10.17188/1319591
title: Materials Data on YBiO3 by Materials Project

description: BiYO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are three shorter (2.22 Å) and two longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra.
DOI: 10.17188/1319592
title: Materials Data on AlCuO3 by Materials Project

description: CuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.82 Å) and two longer (1.95 Å) Cu–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Cu tetrahedra.
DOI: 10.17188/1319593
title: Materials Data on YCuO2 (SG:166) 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: 10.17188/1319594
title: Materials Data on Re2O7 by Materials Project

description: Re2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.82–2.03 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.03 Å. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.02 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five O2- atoms to form OO5 square pyramids that share corners with ten ReO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of O–O bond distances ranging from 3.13–3.22 Å. In the second O2- site, O2- is bonded to five O2- atoms to form distorted OO5 square pyramids that share corners with ten ReO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of O–O bond distances ranging from 3.15–3.23 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Re7+ and one O2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Re7+ and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom.
DOI: 10.17188/1319595
title: Materials Data on Mn3Zn2O8 (SG:12) 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: 10.17188/1319596
title: Materials Data on Se2Cl2O5 by Materials Project

description: Se2O5Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Se2O5Cl2 sheets oriented in the (0, 0, 1) direction. Se6+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There is one shorter (1.82 Å) and four longer (1.88 Å) Se–O bond length. The Se–Cl bond length is 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Se6+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se6+ atom.
DOI: 10.17188/1319597
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BiO2 sheets oriented in the (0, 0, 1) direction. Bi is bonded in a 6-coordinate geometry to six equivalent O atoms. All Bi–O bond lengths are 2.41 Å. O is bonded in a 3-coordinate geometry to three equivalent Bi atoms.
DOI: 10.17188/1319598
title: Materials Data on BiF4 by Materials Project

description: BiF4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BiF4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.17 Å) and four longer (2.18 Å) Bi–F bond lengths. In the second Bi site, Bi is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Bi–F bond distances ranging from 2.35–2.38 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the eighth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms.
DOI: 10.17188/1319599
title: Materials Data on Y2Ni2O7 by Materials Project

description: Y2Ni2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent NiO6 octahedra. There are two shorter (2.14 Å) and six longer (2.43 Å) Y–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ni–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1319600
title: Materials Data on Ca2Co3O8 by Materials Project

description: Ca2Co3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CoO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.86–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OCaCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 trigonal pyramids.