cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693092
title: Materials Data on TeO2 by Materials Project

description: TeO2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one TeO2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.30 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Te4+ atoms.
DOI: 10.17188/1693093
title: Materials Data on U(MoO6)2 by Materials Project

description: (UMo2O9)2(O2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four trioxidane molecules and two UMo2O9 sheets oriented in the (0, 0, 1) direction. In each UMo2O9 sheet, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.49 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.13 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.13 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one U and two Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom.
DOI: 10.17188/1693095
title: Materials Data on Cr3(OF)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: 10.17188/1693097
title: Materials Data on PrMgTl by Materials Project

description: MgPrTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Mg–Tl bond lengths. Pr is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.31 Å) and four longer (3.34 Å) Pr–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Pr atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.
DOI: 10.17188/1693099
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: 10.17188/1693101
title: Materials Data on AgH12C4Se5N by Materials Project

description: AgSe5N(CH3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two AgSe5 ribbons oriented in the (0, 0, 1) direction. In each AgSe5 ribbon, Ag1+ is bonded to four Se2- atoms to form corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.79 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Se2- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ag1+ and one Se2- atom.
DOI: 10.17188/1693102
title: Materials Data on Sr2LaMn2O7 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: 10.17188/1693103
title: Materials Data on Sc2B6Ir by Materials Project

description: Sc2IrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ir and fourteen B atoms. There are one shorter (3.00 Å) and two longer (3.07 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.60–2.75 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to two equivalent Ir and twelve B atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.48–2.53 Å. Ir is bonded in a 12-coordinate geometry to five Sc and ten B atoms. There are a spread of Ir–B bond distances ranging from 2.28–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Sc and three B atoms. There are a spread of B–B bond distances ranging from 1.73–1.96 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Sc, two equivalent Ir, and three B atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.74 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms.
DOI: 10.17188/1693104
title: Materials Data on ScPO6 by Materials Project

description: ScPO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one ScPO4 framework. In the ScPO4 framework, Sc is bonded to four O atoms to form ScO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ScO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a linear geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a linear geometry to one Sc and one P atom.
DOI: 10.17188/1693105
title: Materials Data on K(FeAs)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: 10.17188/1693106
title: Materials Data on BaAl2Si3(W2O5)2 by Materials Project

description: (W)2BaAl2Si3(WO5)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four wolfram molecules and one BaAl2Si3(WO5)2 framework. In the BaAl2Si3(WO5)2 framework, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (3.05 Å) and two longer (3.13 Å) Ba–O bond lengths. W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si+1.33+ atom.
DOI: 10.17188/1693107
title: Materials Data on LiV3Zn2O8 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: 10.17188/1693108
title: Materials Data on Na2LuPWO8 by Materials Project

description: Na2LuWPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.89 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.41 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.84 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Lu3+, and one W6+ atom.
DOI: 10.17188/1693110
title: Materials Data on LiVFeP2(O4F)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: 10.17188/1693111
title: Materials Data on Mn6O5F7 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: 10.17188/1693112
title: Materials Data on Li2CrP2O7 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: 10.17188/1693114
title: Materials Data on Rb2NaAuF6 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: 10.17188/1693116
title: Materials Data on SrCrF5 by Materials Project

description: SrCrF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.92 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 1.87–1.93 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (1.94 Å) Cr–F bond length. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Cr–F bond distances ranging from 1.88–1.94 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms.
DOI: 10.17188/1693117
title: Materials Data on Na5LiMn2P2(CO7)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: 10.17188/1693118
title: Materials Data on Lu3Pt4 by Materials Project

description: Lu3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.82–3.24 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Lu atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Lu and three equivalent Pt atoms. There are one shorter (2.88 Å) and two longer (2.94 Å) Pt–Pt bond lengths.
DOI: 10.17188/1693119
title: Materials Data on Mg5(Si4O15)2 by Materials Project

description: Mg5(Si2O7)4O2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four water molecules and one Mg5(Si2O7)4 framework. In the Mg5(Si2O7)4 framework, there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.18 Å) and two longer (2.25 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.70 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.55 Å. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.
DOI: 10.17188/1693120
title: Materials Data on LiCr2O3 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: 10.17188/1693121
title: Materials Data on Rb2InAuI6 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: 10.17188/1693122
title: Materials Data on Lu(CoB)4 by Materials Project

description: Lu(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.85 Å) and four longer (2.87 Å) Lu–B bond lengths. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Co–B bond distances ranging from 2.04–2.09 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Lu3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1693123
title: Materials Data on Ba2CdGe2O7 by Materials Project

description: Ba2CdGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Cd–O bond lengths are 2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CdO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cd2+, and one Ge4+ atom.
DOI: 10.17188/1693124
title: Materials Data on Cs2KScBr6 by Materials Project

description: Cs2KScBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Sc3+ atom.