cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726920
title: Materials Data on Tb2Co17 by Materials Project

description: Tb2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.95–3.25 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Tb–Co bond distances ranging from 2.90–3.14 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Tb and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.66 Å. In the second Co site, Co is bonded to two equivalent Tb and ten Co atoms to form CoTb2Co10 cuboctahedra that share corners with fourteen CoTb2Co10 cuboctahedra, edges with six equivalent CoTb3Co9 cuboctahedra, and faces with ten CoTb2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Tb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.56 Å. In the fourth Co site, Co is bonded to three Tb and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTb3Co9 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.
DOI: 10.17188/1726921
title: Materials Data on HfMnIr2 by Materials Project

description: HfMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfMnIr2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ir atoms. Both Hf–Ir bond lengths are 2.26 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.48 Å. Ir is bonded in a linear geometry to one Hf and one Mn atom.
DOI: 10.17188/1726922
title: Materials Data on LaMg by Materials Project

description: MgLa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight La atoms to form distorted MgLa8 cuboctahedra that share corners with two equivalent MgLa8 cuboctahedra, corners with fourteen LaLa5Mg7 cuboctahedra, edges with six equivalent MgLa8 cuboctahedra, edges with six LaLa5Mg7 cuboctahedra, and faces with four equivalent LaLa5Mg7 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.45–3.57 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven La atoms. There are a spread of Mg–La bond distances ranging from 3.44–3.60 Å. There are two inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with five equivalent MgLa8 cuboctahedra, corners with twelve equivalent LaLa5Mg7 cuboctahedra, an edgeedge with one MgLa8 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with two equivalent MgLa8 cuboctahedra, and faces with eight LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.39–3.57 Å. In the second La site, La is bonded to eight Mg and four equivalent La atoms to form distorted LaLa4Mg8 cuboctahedra that share corners with four equivalent MgLa8 cuboctahedra, corners with six equivalent LaLa4Mg8 cuboctahedra, edges with four equivalent MgLa8 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, and faces with eight equivalent LaLa5Mg7 cuboctahedra.
DOI: 10.17188/1726923
title: Materials Data on Pr11Hg45 by Materials Project

description: Pr11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.45 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.91 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.40 Å) and twelve longer (3.50 Å) Pr–Hg bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.45–3.66 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.25–3.75 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Pr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.25 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Pr atoms. In the third Hg site, Hg is bonded in a 9-coordinate geometry to three Pr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.91–3.07 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four Pr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.05 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and five Hg atoms. There are one shorter (3.12 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Pr and eight Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Pr and eight Hg atoms. There are one shorter (3.03 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. All Hg–Pr bond lengths are 3.58 Å. There are three shorter (3.11 Å) and one longer (3.37 Å) Hg–Hg bond lengths.
DOI: 10.17188/1726925
title: Materials Data on Sr3TaCoO7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726926
title: Materials Data on BeH6(NF)2 by Materials Project

description: BeH6(NF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF)2 clusters. Be2+ is bonded in a tetrahedral geometry to two N3- and two F1- atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) Be–N bond length. There is one shorter (1.54 Å) and one longer (1.56 Å) Be–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1726927
title: Materials Data on Li3AsO4 by Materials Project

description: Li3AsO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.
DOI: 10.17188/1726928
title: Materials Data on NaNi3O5 by Materials Project

description: NaNi3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.54 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.98–2.15 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni3+ atoms to form ONi6 octahedra that share corners with two equivalent ONa2Ni3 square pyramids, corners with three equivalent ONaNi3 trigonal pyramids, edges with four equivalent ONi6 octahedra, edges with three equivalent ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ni3+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with three equivalent ONi6 octahedra, corners with two equivalent ONaNi3 trigonal pyramids, an edgeedge with one ONi6 octahedra, and edges with two equivalent ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent ONi6 octahedra, edges with three equivalent ONi6 octahedra, edges with two equivalent ONa2Ni3 square pyramids, and edges with two equivalent ONaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms.
DOI: 10.17188/1726929
title: Materials Data on Sn3Sb by Materials Project

description: Sn3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded to eight equivalent Sn and four equivalent Sb atoms to form SnSn8Sb4 cuboctahedra that share corners with twelve equivalent SnSn8Sb4 cuboctahedra, edges with eight equivalent SbSn12 cuboctahedra, edges with sixteen equivalent SnSn8Sb4 cuboctahedra, faces with four equivalent SbSn12 cuboctahedra, and faces with fourteen equivalent SnSn8Sb4 cuboctahedra. All Sn–Sn bond lengths are 3.41 Å. All Sn–Sb bond lengths are 3.41 Å. Sb is bonded to twelve equivalent Sn atoms to form SbSn12 cuboctahedra that share corners with twelve equivalent SbSn12 cuboctahedra, edges with twenty-four equivalent SnSn8Sb4 cuboctahedra, faces with six equivalent SbSn12 cuboctahedra, and faces with twelve equivalent SnSn8Sb4 cuboctahedra.
DOI: 10.17188/1726931
title: Materials Data on Ca3Mn3N5 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: 10.17188/1726933
title: Materials Data on LiVSiO4 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: 10.17188/1726935
title: Materials Data on Li2Fe4O3F8 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: 10.17188/1726936
title: Materials Data on LiMn7O12 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: 10.17188/1726937
title: Materials Data on Li2(FeO2)3 by Materials Project

description: Li2(FeO2)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the second O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.
DOI: 10.17188/1726938
title: Materials Data on Li3V3P8O29 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: 10.17188/1726939
title: Materials Data on Zr2ReRh by Materials Project

description: Zr2ReRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2ReRh ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Rh atom. The Zr–Re bond length is 2.30 Å. The Zr–Rh bond length is 2.33 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Rh is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1726941
title: Materials Data on K2ScHgCl6 by Materials Project

description: K2ScHgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All K–Cl bond lengths are 3.82 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.90 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1726942
title: Materials Data on Cd3GeO6 by Materials Project

description: Cd3GeO6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four equivalent CdO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Cd–O bond distances ranging from 2.21–2.58 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cd–O bond distances ranging from 2.21–2.49 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Ge atom. In the second O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a distorted tetrahedral geometry to three Cd and one Ge atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Ge atom.
DOI: 10.17188/1726943
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 is trigonal omega-like structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight Lix0CoO2 sheets oriented in the (0, 0, 1) direction. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1726944
title: Materials Data on Rb2CoO3 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: 10.17188/1726946
title: Materials Data on LiNiAsO4 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: 10.17188/1726947
title: Materials Data on Mg3Fe2(Si2O7)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: 10.17188/1726948
title: Materials Data on TbCoO3 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: 10.17188/1726949
title: Materials Data on Fe3Co2Ni(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: 10.17188/1726950
title: Materials Data on GdErRh2 by Materials Project

description: ErGdRh2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ErGdRh2 ribbon oriented in the (-1, 1, 1) direction. Er is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Er–Rh bond lengths are 2.10 Å. Gd is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Gd–Rh bond lengths are 2.10 Å. Rh is bonded in a linear geometry to one Er and one Gd atom.