cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753686
title: Materials Data on Eu5Ge3 by Materials Project

description: Eu5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to five Ge atoms to form a mixture of distorted edge, face, and corner-sharing EuGe5 trigonal bipyramids. There are a spread of Eu–Ge bond distances ranging from 3.19–3.32 Å. In the second Eu site, Eu is bonded in a distorted square co-planar geometry to six Ge atoms. There are four shorter (3.17 Å) and two longer (3.77 Å) Eu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Eu and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Eu atoms.
DOI: 10.17188/1753687
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mn–O bond distances ranging from 1.81–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to five Li1+ and one Mn4+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1753688
title: Materials Data on Li2MnO2F 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: 10.17188/1753689
title: Materials Data on Cs2MoO4 by Materials Project

description: Cs2MoO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.66 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom.
DOI: 10.17188/1753690
title: Materials Data on Sr6Ti3FeO14 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: 10.17188/1753691
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: 10.17188/1753692
title: Materials Data on ErSiPd by Materials Project

description: ErPdSi crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Pd and six equivalent Si atoms. There are a spread of Er–Pd bond distances ranging from 3.02–3.14 Å. There are a spread of Er–Si bond distances ranging from 2.99–3.30 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Er, one Pd, and three equivalent Si atoms. The Pd–Pd bond length is 2.92 Å. There are two shorter (2.47 Å) and one longer (2.71 Å) Pd–Si bond lengths. Si is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1753693
title: Materials Data on K2Fe(CO)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753694
title: Materials Data on CoPO4F 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: 10.17188/1753695
title: Materials Data on LiFe3(P3O10)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: 10.17188/1753696
title: Materials Data on Li4MnCr5O12 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: 10.17188/1753698
title: Materials Data on Mn4O7F 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: 10.17188/1753699
title: Materials Data on LiVOF4 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: 10.17188/1753700
title: Materials Data on Ba2TiMnO6 by Materials Project

description: Ba2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent TiO6 octahedra. All Mn–O bond lengths are 1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Mn4+ atom.
DOI: 10.17188/1753701
title: Materials Data on TaOF3 by Materials Project

description: TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1753702
title: Materials Data on TmAlNi by Materials Project

description: Tm(NiAl) crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.82 Å) and one longer (2.88 Å) Tm–Ni bond lengths. There are two shorter (3.05 Å) and four longer (3.14 Å) Tm–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Al atoms. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Al atoms. All Ni–Al bond lengths are 2.69 Å. Al is bonded in a 12-coordinate geometry to six equivalent Tm, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1753703
title: Materials Data on Li4Co3Sb5O16 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: 10.17188/1753704
title: Materials Data on BaO10 by Materials Project

description: BaO10 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two oxygen molecules and two BaO8 sheets oriented in the (0, 0, 1) direction. In each BaO8 sheet, Ba is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ba–O bond lengths are 2.82 Å. O is bonded in a bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.29 Å.
DOI: 10.17188/1753705
title: Materials Data on La2Co2O5 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: 10.17188/1753706
title: Materials Data on Gd2Nb2S7O30 by Materials Project

description: Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Gd and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.
DOI: 10.17188/1753708
title: Materials Data on BiW2(Br4O)2 by Materials Project

description: W2Bi(OBr4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OBr4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both W–O bond lengths are 1.89 Å. There are a spread of W–Br bond distances ranging from 2.54–2.74 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are one shorter (2.01 Å) and one longer (2.02 Å) W–O bond lengths. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.63–3.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom.
DOI: 10.17188/1753709
title: Materials Data on VSbO4 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: 10.17188/1753710
title: Materials Data on CdHC2(NO)4 by Materials Project

description: (Cd)2(N2)4(CO2)4H2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium molecules, eight carbon dioxide molecules, four hydrogen molecules, and eight nitrogen molecules.
DOI: 10.17188/1753711
title: Materials Data on Na3Zn by Materials Project

description: Na3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Zn atoms to form distorted NaNa8Zn4 cuboctahedra that share corners with twelve equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with ten equivalent NaNa8Zn4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Zn bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Zn atoms. All Na–Zn bond lengths are 3.41 Å. Zn is bonded to twelve Na atoms to form ZnNa12 cuboctahedra that share corners with four equivalent ZnNa12 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zn4 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with eight equivalent NaNa8Zn4 cuboctahedra.
DOI: 10.17188/1753712
title: Materials Data on Tl2CrO4 by Materials Project

description: Tl2CrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.23 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms.
DOI: 10.17188/1753713
title: Materials Data on LiP2WO8 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: 10.17188/1753714
title: Materials Data on Sr2CuO3 by Materials Project

description: Sr2CuO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.86 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.18 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Cu2+ atom.
DOI: 10.17188/1753715
title: Materials Data on Sr2TiAlCu2O7 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: 10.17188/1753716
title: Materials Data on InAgSnSe4 by Materials Project

description: AgInSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.70 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one In3+, and one Sn4+ atom.