cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741690
title: Materials Data on Rb2Se2O7 by Materials Project

description: Rb2Se2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.39 Å. Se6+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se6+ atoms.
DOI: 10.17188/1741691
title: Materials Data on CeH(SeO3)2 by Materials Project

description: CeH(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Se4+ atom.
DOI: 10.17188/1741692
title: Materials Data on Li4TiCrO6 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: 10.17188/1741693
title: Materials Data on LaCuSb2 by Materials Project

description: LaCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.27 Å) and four longer (3.40 Å) La–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1741694
title: Materials Data on Ge(NF3)2 by Materials Project

description: N2GeF6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ge–F bond lengths are 1.83 Å. F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1741695
title: Materials Data on V2FeO4 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: 10.17188/1741696
title: Materials Data on K(WO3)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: 10.17188/1741697
title: Materials Data on Sc4S3N2 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: 10.17188/1741698
title: Materials Data on Li9V12Te7O48 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: 10.17188/1741699
title: Materials Data on Ba2H4Pd by Materials Project

description: Ba2PdH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven H atoms. There are a spread of Ba–H bond distances ranging from 2.92–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Ba–H bond distances ranging from 2.78–2.97 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Pd–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H is bonded in a 5-coordinate geometry to four Ba and one Pd atom.
DOI: 10.17188/1741700
title: Materials Data on Sr2ZrTiO6 by Materials Project

description: SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.96 Å. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1741701
title: Materials Data on Al4InAgS8 by Materials Project

description: AgInAl4S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.44 Å) and three longer (2.45 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.55 Å) and three longer (2.66 Å) In–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.35 Å) and one longer (2.42 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.35–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+, one In3+, and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.
DOI: 10.17188/1741702
title: Materials Data on Li2V2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741703
title: Materials Data on LaPmZn2 by Materials Project

description: PmLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.22 Å. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.22 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent La atoms.
DOI: 10.17188/1741704
title: Materials Data on CrO2 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: 10.17188/1741705
title: Materials Data on MnCdS2 by Materials Project

description: MnCdS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.47 Å) Mn–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.
DOI: 10.17188/1741706
title: Materials Data on LaCuNi4 by Materials Project

description: LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å. Cu is bonded to three equivalent La and nine Ni atoms to form distorted CuLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Cu3Ni6 cuboctahedra, edges with six equivalent CuLa3Ni9 cuboctahedra, faces with two equivalent CuLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Cu3Ni6 cuboctahedra.
DOI: 10.17188/1741707
title: Materials Data on ErZnPd by Materials Project

description: ErPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.92 Å) and one longer (2.97 Å) Er–Pd bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Er–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.78 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Er and four Pd atoms.
DOI: 10.17188/1741709
title: Materials Data on Na2TiH4O5 by Materials Project

description: Na2TiO3(H2O)2 is Corundum-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two Na2TiO3 sheets oriented in the (0, 0, 1) direction. In each Na2TiO3 sheet, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.30 Å. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six equivalent ONa2Ti2 trigonal pyramids, edges with four equivalent ONa4Ti2 octahedra, and an edgeedge with one ONa2Ti2 trigonal pyramid. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form ONa4Ti2 octahedra that share corners with two equivalent ONa4Ti2 octahedra, edges with two equivalent ONa4Ti2 octahedra, and edges with eight equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741710
title: Materials Data on Y2Br3 by Materials Project

description: Y2Br3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2Br3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.91 Å) and two longer (2.93 Å) Y–Br bond lengths. In the second Y site, Y is bonded in a pentagonal planar geometry to five Br atoms. There are a spread of Y–Br bond distances ranging from 2.89–3.03 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.
DOI: 10.17188/1741711
title: Materials Data on H9C3N6ClO5 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: 10.25387/g3.13010273
title: Supplemental Material for Altendorf et al., 2020

description: Phenotypic and genotypic data for the Intermediate wheatgrass nested association mapping population including two flowering time traits, spike emergence percent, and anthesis score. Please see my Github page for instructions on formatting the data and the corresponding analyses: https://github.com/kraltendorf
DOI: 10.17188/1741712
title: Materials Data on Li3FePCO7 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: 10.25387/g3.13010273.v2
title: Supplemental Material for Altendorf et al., 2020

description: Phenotypic and genotypic data for the Intermediate wheatgrass nested association mapping population including two flowering time traits, spike emergence percent, and anthesis score. Please see my Github page for instructions on formatting the data and the corresponding analyses: https://github.com/kraltendorf
DOI: 10.25387/g3.13010273.v1
title: Supplemental Material for Altendorf et al., 2020

description: Phenotypic and genotypic data for the Intermediate wheatgrass nested association mapping population including two flowering time traits, spike emergence percent, and anthesis score. Please see my Github page for instructions on formatting the data and the corresponding analyses: https://github.com/kraltendorf
DOI: 10.17188/1741714
title: Materials Data on In(Cu3O4)2 by Materials Project

description: In(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.17+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.
DOI: 10.17188/1741715
title: Materials Data on Mg2CrGa3S8 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: 10.17188/1741716
title: Materials Data on LiPWCO7 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: 10.17188/1741717
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1741718
title: Materials Data on MnInO3 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: 10.17188/1741720
title: Materials Data on PrInPd2 by Materials Project

description: PrPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Pr–Pd bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent In atoms. All Pd–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.