cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320548
title: Materials Data on Mg2Nb2WO8 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: 10.17188/1320549
title: Materials Data on Sr2AlGaCo2O7 (SG:46) 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: 10.17188/1320550
title: Materials Data on CaCuF5 by Materials Project

description: CaCuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Ca–F bond distances ranging from 2.22–2.45 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1320551
title: Materials Data on MnS2 by Materials Project

description: MnS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1320552
title: Materials Data on Sr2Cr2GaO7 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: 10.17188/1320553
title: Materials Data on BaTlV2O6 (SG:1) 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: 10.6084/m9.figshare.13670230.v1
title: 19971001

description: 19971001
DOI: 10.17188/1320554
title: Materials Data on CaSnF5 by Materials Project

description: CaSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent SnF6 octahedra, edges with two equivalent SnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Ca–F bond distances ranging from 2.23–2.60 Å. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sn–F bond distances ranging from 2.11–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1320555
title: Materials Data on MgAgF5 by Materials Project

description: MgAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.96–2.41 Å. Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–F bond distances ranging from 2.01–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ag3+ atoms.
DOI: 10.6084/m9.figshare.13670230
title: 19971001

description: 19971001
DOI: 10.17188/1320556
title: Materials Data on ZnSnF5 by Materials Project

description: ZnSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.02 Å. Sn3+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sn–F bond distances ranging from 2.13–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zn2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms.
DOI: 10.17188/1320557
title: Materials Data on ZnAgF5 by Materials Project

description: AgZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ag–F bond distances ranging from 2.07–2.12 Å. Zn2+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.89–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ag3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ag3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ag3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Zn2+ atom.
DOI: 10.17188/1320558
title: Materials Data on ZnBiF5 by Materials Project

description: ZnBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.92–2.02 Å. Bi3+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–F bond distances ranging from 2.23–2.33 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zn2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1320559
title: Materials Data on ZnCuF5 by Materials Project

description: CuZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cu–F bond distances ranging from 1.88–1.93 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Zn–F bond distances ranging from 1.92–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one Zn2+ atom.
DOI: 10.17188/1320567
title: Materials Data on CaTiF5 by Materials Project

description: CaTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Ca–F bond distances ranging from 2.23–2.54 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–F bond distances ranging from 1.92–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1320568
title: Materials Data on TiZnF5 by Materials Project

description: TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.
DOI: 10.17188/1320569
title: Materials Data on MgSnF5 by Materials Project

description: MgSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent SnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Mg–F bond distances ranging from 1.95–2.43 Å. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Sn–F bond distances ranging from 2.08–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1320570
title: Materials Data on MgBiF5 by Materials Project

description: MgBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent BiF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one BiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.26 Å. Bi3+ is bonded to six F1- atoms to form distorted BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Bi–F bond distances ranging from 2.21–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1320571
title: Materials Data on YTiO3 by Materials Project

description: YTiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent TiO5 trigonal bipyramids and edges with three equivalent TiO5 trigonal bipyramids. There are six shorter (2.31 Å) and one longer (2.37 Å) Y–O bond lengths. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent TiO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six equivalent OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form distorted OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with four equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with two equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and edges with two equivalent OYTi3 trigonal pyramids.
DOI: 10.17188/1320573
title: Materials Data on Al2Fe2O7 (SG:227) 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: 10.17188/1320574
title: Materials Data on CaVF4 by Materials Project

description: CaVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. V2+ is bonded to six F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–F bond distances ranging from 2.04–2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one V2+ atom. In the second F1- site, F1- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FCa2V2 tetrahedra.
DOI: 10.17188/1320575
title: Materials Data on YCrF5 by Materials Project

description: YCrF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.12 Å) and four longer (2.19 Å) Y–F bond lengths. Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.96 Å) and four longer (2.47 Å) Cr–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Cr2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. The F–Y bond length is 2.19 Å. Both F–Cr bond lengths are 2.47 Å.
DOI: 10.17188/1320576
title: Materials Data on YWF5 by Materials Project

description: YWF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. W2+ is bonded to six F1- atoms to form distorted WF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are two shorter (2.14 Å) and four longer (2.51 Å) W–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one W2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W2+ atoms. The F–Y bond length is 2.22 Å. Both F–W bond lengths are 2.51 Å.
DOI: 10.17188/1320577
title: Materials Data on SbF5 by Materials Project

description: SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbF5 ribbons oriented in the (0, 0, 1) direction. Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.