cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739855
title: Materials Data on Np2Tc3Ge4 by Materials Project

description: Np2Tc3Ge4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Np is bonded in a 10-coordinate geometry to two equivalent Tc and eight Ge atoms. There are one shorter (2.89 Å) and one longer (2.98 Å) Np–Tc bond lengths. There are a spread of Np–Ge bond distances ranging from 2.94–3.10 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 7-coordinate geometry to two equivalent Np and five Ge atoms. There are a spread of Tc–Ge bond distances ranging from 2.49–2.60 Å. In the second Tc site, Tc is bonded to six Ge atoms to form distorted corner-sharing TcGe6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Tc–Ge bond lengths are 2.55 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Np and four Tc atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Np, four Tc, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.86 Å.
DOI: 10.17188/1739856
title: Materials Data on TbSbPd 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: 10.17188/1739857
title: Materials Data on CdFe3(SnS4)2 by Materials Project

description: Fe3Cd(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are two shorter (2.31 Å) and two longer (2.45 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are two shorter (2.50 Å) and two longer (2.57 Å) Cd–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe+2.67+, one Cd2+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.67+, one Cd2+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SCdFe2Sn trigonal pyramids.
DOI: 10.17188/1739859
title: Materials Data on Sr2LaCu2HgO6 by Materials Project

description: Sr2LaCu2HgO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.88 Å) Sr–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.57 Å. Cu+1.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.46 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Hg2+ atom.
DOI: 10.17188/1739860
title: Materials Data on MgGaMo4O7 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: 10.17188/1739861
title: Materials Data on BiSe by Materials Project

description: BiSe crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 1, 0) direction. Bi2+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.06 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Bi2+ atoms.
DOI: 10.17188/1739863
title: Materials Data on InGaSe2 by Materials Project

description: InGaSe2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.15 Å. Ga3+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. Se2- is bonded to two equivalent In1+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeIn2Ga2 trigonal pyramids.
DOI: 10.17188/1739864
title: Materials Data on Sr2ZnGa by Materials Project

description: Sr2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Sr–Zn bond lengths are 3.38 Å. All Sr–Ga bond lengths are 3.38 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1739865
title: Materials Data on Ca2SiO6 by Materials Project

description: Ca2SiO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms.
DOI: 10.17188/1739867
title: Materials Data on Li2MnVP2(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: 10.17188/1739868
title: Materials Data on ErTmHg2 by Materials Project

description: TmErHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tm–Hg bond lengths are 3.20 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.
DOI: 10.17188/1739869
title: Materials Data on Li3CrCo3O8 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: 10.17188/1739870
title: Materials Data on Li2V3FeO8 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: 10.17188/1739871
title: Materials Data on LiTh2Tc by Materials Project

description: LiTh2Tc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Th atoms. All Li–Th bond lengths are 3.13 Å. Th is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tc atoms. All Th–Tc bond lengths are 3.13 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1739872
title: Materials Data on Zr2OsPd by Materials Project

description: Zr2OsPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2OsPd ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Os and one Pd atom. The Zr–Os bond length is 2.32 Å. The Zr–Pd bond length is 2.55 Å. Os is bonded in a linear geometry to two equivalent Zr atoms. Pd is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1739873
title: Materials Data on Na3Fe2(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: 10.17188/1739874
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: 10.17188/1739876
title: Materials Data on SnHgPb2 by Materials Project

description: HgPb2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgPb2Sn ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 2.86 Å. Pb is bonded in a linear geometry to one Hg and one Sn atom. The Pb–Sn bond length is 2.72 Å. Sn is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1739877
title: Materials Data on CrFe2O5 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: 10.17188/1739878
title: Materials Data on HoH9C5(NO4)2 by Materials Project

description: HoC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.45 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 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 five 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C2+ atom.
DOI: 10.17188/1739879
title: Materials Data on DyCoO3 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: 10.17188/1739881
title: Materials Data on LiMn2(BO3)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: 10.17188/1739882
title: Materials Data on Nd2Mg by Materials Project

description: MgNd2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgNd2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Nd atoms. There are a spread of Mg–Nd bond distances ranging from 3.36–3.43 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1739883
title: Materials Data on TbPaO4 by Materials Project

description: PaTbO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.38 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb2Pa2 tetrahedra.
DOI: 10.17188/1739884
title: Materials Data on Li2GaCuF6 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: 10.17188/1739885
title: Materials Data on VTe(NO4)2 by Materials Project

description: VNTeO7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one VNTeO7 framework. In the VNTeO7 framework, V4+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share corners with two equivalent TeO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.13 Å. N4+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one TeO5 trigonal bipyramid. There are a spread of Te–O bond distances ranging from 1.82–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ and one O2- atom. The O–O bond length is 2.88 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+, one Te4+, and one O2- atom. The O–O bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one N4+ atom.
DOI: 10.17188/1739886
title: Materials Data on KCrF6 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: 10.17188/1739887
title: Materials Data on LiCo2(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: 10.17188/1739888
title: Materials Data on MnCo5O12 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: 10.17188/1739889
title: Materials Data on SrTa2O7 by Materials Project

description: SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two SrTa2O7 sheets oriented in the (0, 0, 1) direction. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.81 Å) Sr–O bond lengths. Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.83–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded to four equivalent Sr and two equivalent Ta atoms to form a mixture of distorted edge and corner-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739890
title: Materials Data on Na2GaHgF6 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: 10.17188/1739891
title: Materials Data on Al2O3 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: 10.17188/1739892
title: Materials Data on Mg16Al12Br by Materials Project

description: Mg16Al12Br crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.10 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, six equivalent Al, and one Br atom. All Mg–Al bond lengths are 3.07 Å. The Mg–Br bond length is 2.91 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are two shorter (2.82 Å) and one longer (2.84 Å) Al–Al bond lengths. Br is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1739893
title: Materials Data on Rb2InCuCl6 by Materials Project

description: Rb2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one In3+ atom.