cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680883
title: Materials Data on Ba12Dy3U4Fe5O36 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: 10.17188/1680884
title: Materials Data on TbAs2Au by Materials Project

description: TbAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Tb–As bond distances ranging from 2.94–3.14 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Tb–As bond distances ranging from 2.94–3.14 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.73 Å) and two longer (2.97 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.74 Å) and two longer (2.96 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Tb3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Tb3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.63–3.06 Å.
DOI: 10.17188/1680885
title: Materials Data on Li2CrPO6 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: 10.17188/1680886
title: Materials Data on VNiO3 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: 10.17188/1680887
title: Materials Data on TaV3N4 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: 10.17188/1680888
title: Materials Data on Sr3AlN3 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: 10.17188/1680889
title: Materials Data on Li6V3P8O29 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: 10.17188/1680891
title: Materials Data on ErB4W by Materials Project

description: ErWB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.66–2.82 Å. W3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of W–B bond distances ranging from 2.36–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent W3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent W3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent W3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent W3+, and three B+1.50- atoms.
DOI: 10.17188/1680892
title: Materials Data on Fe2Ag(MoO4)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: 10.17188/1680893
title: Materials Data on Li5Mn6(BO3)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: 10.17188/1680894
title: Materials Data on FeSb3Pb4O13 by Materials Project

description: FePb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.05 Å) and three longer (2.08 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.30 Å) and six longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1680896
title: Materials Data on Na2AlAgBr6 by Materials Project

description: (Na)2AgAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgAlBr6 framework. In the AgAlBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.81 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Al3+ atom.
DOI: 10.17188/1680898
title: Materials Data on MoBr5N2O by Materials Project

description: MoOBr5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four MoOBr5 clusters. In each MoOBr5 cluster, Mo5+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Br bond distances ranging from 2.43–2.90 Å. O2- is bonded in a single-bond geometry to one Mo5+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1680899
title: Materials Data on EuGaSi by Materials Project

description: EuGaSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing EuSi6 pentagonal pyramids. All Eu–Si bond lengths are 3.29 Å. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ga–Si bond lengths are 2.41 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Ga2+ atoms.
DOI: 10.17188/1680901
title: Materials Data on ZnFe4NiO8 by Materials Project

description: Fe4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Fe–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.99 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Ni trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids.
DOI: 10.17188/1680902
title: Materials Data on Li3TiV2O6 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: 10.17188/1680903
title: Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project

description: Yb5Al17(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to ten Al and one Si atom. There are a spread of Yb–Al bond distances ranging from 2.94–3.45 Å. The Yb–Si bond length is 2.99 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. All Yb–Si bond lengths are 2.90 Å. Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are four shorter (2.55 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are one shorter (2.36 Å) and two longer (2.42 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eight equivalent Yb and four equivalent Al atoms to form AlYb8Al4 cuboctahedra that share corners with eight equivalent SiYb2Al8Fe2 cuboctahedra and faces with two equivalent AlYb8Al4 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.96 Å. There are one shorter (2.58 Å) and two longer (2.82 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Yb, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Yb, two equivalent Fe, and eight equivalent Al atoms to form SiYb2Al8Fe2 cuboctahedra that share corners with four equivalent AlYb8Al4 cuboctahedra and faces with two equivalent SiYb2Al8Fe2 cuboctahedra.
DOI: 10.17188/1680904
title: Materials Data on CaAg3 by Materials Project

description: CaAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.03 Å) and six longer (3.49 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgCa4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag atoms.
DOI: 10.17188/1680905
title: Materials Data on CsMnCuF6 by Materials Project

description: CsMnCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.19–3.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is four shorter (1.90 Å) and two longer (2.09 Å) Mn–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are two shorter (1.93 Å) and four longer (2.10 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn3+, and one Cu2+ atom.
DOI: 10.17188/1680906
title: Materials Data on NaSrN 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: 10.17188/1680907
title: Materials Data on K2TiAgF6 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: 10.17188/1680908
title: Materials Data on Ta2FeB2 by Materials Project

description: Ta2FeB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to four equivalent Fe and six equivalent B atoms. All Ta–Fe bond lengths are 2.71 Å. There are two shorter (2.38 Å) and four longer (2.43 Å) Ta–B bond lengths. Fe is bonded to eight equivalent Ta and four equivalent B atoms to form a mixture of distorted corner and face-sharing FeTa8B4 cuboctahedra. All Fe–B bond lengths are 2.30 Å. B is bonded in a 9-coordinate geometry to six equivalent Ta, two equivalent Fe, and one B atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1680909
title: Materials Data on Ce4MnSe6O 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: 10.17188/1680910
title: Materials Data on La4Cu4Se3SO4 by Materials Project

description: (LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1680911
title: Materials Data on La2Mg by Materials Project

description: La2Mg is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent La atoms to form distorted MgLa10Mg2 cuboctahedra that share corners with eighteen equivalent LaLa7Mg5 cuboctahedra, edges with eight equivalent LaLa7Mg5 cuboctahedra, edges with ten equivalent MgLa10Mg2 cuboctahedra, faces with six equivalent MgLa10Mg2 cuboctahedra, and faces with fourteen equivalent LaLa7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.46 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.78 Å. La is bonded to five equivalent Mg and seven equivalent La atoms to form distorted LaLa7Mg5 cuboctahedra that share corners with nine equivalent MgLa10Mg2 cuboctahedra, corners with nine equivalent LaLa7Mg5 cuboctahedra, edges with four equivalent MgLa10Mg2 cuboctahedra, edges with fourteen equivalent LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10Mg2 cuboctahedra, and faces with thirteen equivalent LaLa7Mg5 cuboctahedra. There are a spread of La–La bond distances ranging from 3.35–3.77 Å.
DOI: 10.17188/1680912
title: Materials Data on Sr3TaCoO7 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: 10.17188/1680913
title: Materials Data on KReO2 by Materials Project

description: KReO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form edge-sharing KO6 octahedra. There are four shorter (2.56 Å) and two longer (2.93 Å) K–O bond lengths. Re3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Re–O bond lengths are 2.00 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Re3+ atoms.
DOI: 10.17188/1680915
title: Materials Data on Hf9W4O3 by Materials Project

description: Hf9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Hf–W bond lengths are 2.89 Å. Both Hf–O bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Hf–W bond distances ranging from 3.03–3.14 Å. Both Hf–O bond lengths are 2.33 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.70 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form WHf6W6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with two equivalent WHf6W6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with six equivalent OHf6 octahedra and edges with two equivalent WHf6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.
DOI: 10.17188/1680916
title: Materials Data on Li2Fe3CoO8 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: 10.17188/1680917
title: Materials Data on Li5(CoO2)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