cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705107
title: Materials Data on GeBr2 by Materials Project

description: GeBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ge2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing GeBr6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.83 Å) and two longer (2.84 Å) Ge–Br bond lengths. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1705108
title: Materials Data on CeAsRuO by Materials Project

description: CeRuAsO crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.30 Å. All Ce–O bond lengths are 2.36 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ru2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1705110
title: Materials Data on LiInHg2 by Materials Project

description: LiHg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHg2In ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.70 Å. Hg is bonded in a linear geometry to one Li and one In atom. The Hg–In bond length is 3.08 Å. In is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1705111
title: Materials Data on SrLa3CoNiO8 by Materials Project

description: SrLa3CoNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.78 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.91–2.31 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co3+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni2+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3CoNi octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni2+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3CoNi octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with sixteen OSrLa3CoNi octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3CoNi octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, one Co3+, and one Ni2+ atom to form distorted OSrLa3CoNi octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3CoNi octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.
DOI: 10.17188/1705112
title: Materials Data on Li2Cu2C2O7 by Materials Project

description: Li2Cu2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom.
DOI: 10.17188/1705113
title: Materials Data on SrPrScO4 by Materials Project

description: PrSrScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.88 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sc–O bond distances ranging from 2.03–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent Pr3+, and one Sc3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr4PrSc octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1705114
title: Materials Data on Ho2GaAg by Materials Project

description: Ho2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Ho–Ag bond lengths are 3.12 Å. All Ho–Ga bond lengths are 3.12 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1705115
title: Materials Data on LiFe5(OF2)4 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: 10.17188/1705116
title: Materials Data on Ca2Fe3Sb(PO4)6 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: 10.17188/1705117
title: Materials Data on BaSiGe by Materials Project

description: BaGeSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BaSi4 tetrahedra. There are three shorter (3.43 Å) and one longer (3.54 Å) Ba–Si bond lengths. Ge2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ge–Si bond lengths are 2.53 Å. Si4- is bonded in a 7-coordinate geometry to four equivalent Ba2+ and three equivalent Ge2+ atoms.
DOI: 10.17188/1705118
title: Materials Data on VH17C4S4(O5F3)4 by Materials Project

description: VH12(S2O9)2(CF3)4H5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules; one molecular hydrogen;dihydrate molecule; and one VH12(S2O9)2 ribbon oriented in the (1, 0, 0) direction. In the VH12(S2O9)2 ribbon, V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.04 Å) V–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms.
DOI: 10.17188/1705119
title: Materials Data on AsH6NO4 by Materials Project

description: NH4H2AsO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonium molecules and one H2AsO4 framework. In the H2AsO4 framework, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1705120
title: Materials Data on Fe3NiF6 by Materials Project

description: Fe2NiF4FeF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one fef2 molecule and one Fe2NiF4 sheet oriented in the (0, 0, 1) direction. In the Fe2NiF4 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to two equivalent F atoms. Both Fe–F bond lengths are 1.84 Å. In the second Fe site, Fe is bonded in a linear geometry to two equivalent F atoms. Both Fe–F bond lengths are 1.84 Å. Ni is bonded in a square co-planar geometry to four F atoms. All Ni–F bond lengths are 2.05 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Fe and one Ni atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Fe and one Ni atom.
DOI: 10.17188/1705122
title: Materials Data on Sr2VMoO6 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: 10.17188/1705123
title: Materials Data on RbCa(FeAs)4 by Materials Project

description: RbCa(FeAs)4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Rb–As bond lengths are 3.54 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.17 Å. Fe+2.25+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Fe+2.25+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1705124
title: Materials Data on Mn(PO4)2 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: 10.17188/1705125
title: Materials Data on Li3V2(PO4)3 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: 10.17188/1705126
title: Materials Data on Cs3IrBr6O by Materials Project

description: Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. Both Cs–O bond lengths are 3.83 Å. There are a spread of Cs–Br bond distances ranging from 3.64–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Cs–O bond length is 3.21 Å. There are a spread of Cs–Br bond distances ranging from 3.63–3.87 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.51–2.54 Å. O2- is bonded in a single-bond geometry to three Cs1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ir5+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom.
DOI: 10.17188/1705127
title: Materials Data on SrSn2H10Cl6O5 by Materials Project

description: SrSn2H10O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2H10O5Cl6 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. Both Sr–Cl bond lengths are 3.10 Å. Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.63–2.68 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1705128
title: Materials Data on Zr3Ge6N11 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: 10.17188/1705129
title: Materials Data on NbVO4 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: 10.17188/1705130
title: Materials Data on MnSnO3 by Materials Project

description: MnSnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent SnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent SnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.96–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to two equivalent Mn2+ and two equivalent Sn4+ atoms to form edge-sharing OMn2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn2+ and one Sn4+ atom.
DOI: 10.17188/1705131
title: Materials Data on Fe2O3F 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: 10.17188/1705132
title: Materials Data on Ce2SnHg by Materials Project

description: Ce2HgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sn atoms. All Ce–Hg bond lengths are 3.34 Å. All Ce–Sn bond lengths are 3.34 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1705133
title: Materials Data on CoAgN 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: 10.17188/1705134
title: Materials Data on LiFe2OF5 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: 10.17188/1705138
title: Materials Data on MnHO2 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