cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666979
title: Materials Data on LiV(PO3)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: 10.17188/1666980
title: Materials Data on FeOF 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: 10.17188/1666981
title: Materials Data on CdH6C2I2(NO)2 by Materials Project

description: CdC2H6I2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdC2H6I2(NO)2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent O2- and four equivalent I1- atoms to form edge-sharing CdI4O2 octahedra. Both Cd–O bond lengths are 2.45 Å. There are two shorter (2.98 Å) and two longer (2.99 Å) Cd–I bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. I1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1666984
title: Materials Data on Cs2RbSbF6 by Materials Project

description: Cs2RbSbF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent SbF6 octahedra. All Cs–F bond lengths are 3.49 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sb3+ atom.
DOI: 10.17188/1666985
title: Materials Data on EuMoClO4 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: 10.17188/1666987
title: Materials Data on Li4AlCr3O8 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: 10.17188/1666988
title: Materials Data on LiP3W2O13 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: 10.17188/1666989
title: Materials Data on YMo3O8 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: 10.17188/1666990
title: Materials Data on Nb(SBr)2 by Materials Project

description: Nb(SBr)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.75–2.81 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.02 Å. In the second S+1.50- site, S+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1666991
title: Materials Data on KSnAuSe3 by Materials Project

description: KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.
DOI: 10.17188/1666992
title: Materials Data on MgVCuO4 by Materials Project

description: CuMgVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is two shorter (1.74 Å) and two longer (1.81 Å) V–O bond length. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are two shorter (1.95 Å) and two longer (2.22 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OMg2VCu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1666995
title: Materials Data on BaGdFe2O5 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: 10.17188/1666996
title: Materials Data on RbAl6H20N5F24 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: 10.17188/1666997
title: Materials Data on SrMgPb2 by Materials Project

description: SrMgPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrMgPb2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.22 Å. Mg is bonded in a linear geometry to two equivalent Pb atoms. Both Mg–Pb bond lengths are 2.82 Å. Pb is bonded in a linear geometry to one Sr and one Mg atom.
DOI: 10.17188/1666998
title: Materials Data on LiCo2NiO6 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: 10.17188/1666999
title: Materials Data on Ca3Si3(AgO6)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: 10.17188/1667000
title: Materials Data on HgH10C2(SO4)2 by Materials Project

description: (CH3)2HgH4(SO4)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one HgH4(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the HgH4(SO4)2 ribbon, Hg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–2.50 Å. There are two 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 0.99 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S2- atom.
DOI: 10.17188/1667003
title: Materials Data on Li4V2CrTeO12 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: 10.17188/1667004
title: Materials Data on Rb2TlInI6 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: 10.17188/1667005
title: Materials Data on MnAlIr by Materials Project

description: IrMnAl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded to four equivalent Ir atoms to form MnIr4 tetrahedra that share corners with four equivalent AlIr4 tetrahedra, corners with twelve equivalent MnIr4 tetrahedra, and edges with six equivalent AlIr4 tetrahedra. All Mn–Ir bond lengths are 2.56 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Ir–Al bond lengths are 2.56 Å. Al is bonded to four equivalent Ir atoms to form AlIr4 tetrahedra that share corners with four equivalent MnIr4 tetrahedra, corners with twelve equivalent AlIr4 tetrahedra, and edges with six equivalent MnIr4 tetrahedra.
DOI: 10.17188/1667006
title: Materials Data on MgRhN2 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: 10.17188/1667007
title: Materials Data on SmNb6Cl13O3 by Materials Project

description: SmNb6O3Cl13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sm3+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted SmCl2O3 trigonal bipyramids that share corners with four equivalent NbCl3O2 square pyramids and edges with two equivalent NbCl4O square pyramids. There are one shorter (2.22 Å) and two longer (2.27 Å) Sm–O bond lengths. Both Sm–Cl bond lengths are 2.70 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share corners with four NbCl3O2 square pyramids and an edgeedge with one SmCl2O3 trigonal bipyramid. The Nb–O bond length is 2.00 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with five NbCl4O square pyramids and corners with two equivalent SmCl2O3 trigonal bipyramids. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.49–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Nb+2.67+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Sm3+ and one Nb+2.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms.
DOI: 10.17188/1667008
title: Materials Data on Li4CrNi5(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: 10.17188/1667009
title: Materials Data on VP3(HO5)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: 10.17188/1667011
title: Materials Data on Cs2Th2P2Se13 by Materials Project

description: Cs2Th2P2Se13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.38 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.15 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.28 Å. There are thirteen inequivalent Se+1.54- sites. In the first Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and two Se+1.54- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Se–Se bond lengths. In the third Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the fifth Se+1.54- site, Se+1.54- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the sixth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom. In the seventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Th4+, one P5+, and one Se+1.54- atom. In the eighth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.44 Å. In the ninth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the tenth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the eleventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one P5+, and one Se+1.54- atom. In the twelfth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the thirteenth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1667012
title: Materials Data on MnSeO5 by Materials Project

description: MnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.85 Å) and four longer (2.04 Å) Mn–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. All Se–O bond lengths are 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.
DOI: 10.17188/1667013
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1667014
title: Materials Data on Ta5S8 by Materials Project

description: Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.20+ atoms.
DOI: 10.17188/1667015
title: Materials Data on SrLaFeCoO6 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