cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713732
title: Materials Data on K2TiZnO4 by Materials Project

description: K2TiZnO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.90 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.94 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four ZnO4 tetrahedra. All Ti–O bond lengths are 1.84 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.84 Å) Ti–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ti4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one Zn2+ atom.
DOI: 10.17188/1713733
title: Materials Data on LiH4SNO5 by Materials Project

description: LiNH4SO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH4SO5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.
DOI: 10.17188/1713735
title: Materials Data on Er4Al by Materials Project

description: Er4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Al clusters. Er is bonded in a single-bond geometry to one Al atom. The Er–Al bond length is 2.76 Å. Al is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1713737
title: Materials Data on Am2Si3 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: 10.17188/1713738
title: Materials Data on Li7Cr7(P4O17)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: 10.17188/1713739
title: Materials Data on V2S3(NO6)2 by Materials Project

description: V2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one V2(SO4)3 framework. In the V2(SO4)3 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S+3.33+ atom.
DOI: 10.17188/1713740
title: Materials Data on Er2(SeO4)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: 10.17188/1713741
title: Materials Data on LiCrFeO4 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: 10.17188/1713742
title: Materials Data on Mg4HgAu by Materials Project

description: Mg4AuHg crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Au and four equivalent Hg atoms. The Mg–Au bond length is 3.04 Å. There are two shorter (2.93 Å) and two longer (3.12 Å) Mg–Hg bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Au and one Hg atom. There are two shorter (2.90 Å) and two longer (3.14 Å) Mg–Au bond lengths. The Mg–Hg bond length is 3.14 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Hg atoms. There are a spread of Mg–Au bond distances ranging from 2.74–3.23 Å. Both Mg–Hg bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Au and three equivalent Hg atoms. Both Mg–Au bond lengths are 2.80 Å. There are a spread of Mg–Hg bond distances ranging from 2.89–3.22 Å. Au is bonded in a 10-coordinate geometry to ten Mg atoms. Hg is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1713743
title: Materials Data on LaTiNO2 by Materials Project

description: LaTiO2N crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- and seven O2- atoms to form distorted LaN4O7 cuboctahedra that share corners with ten equivalent LaN4O7 cuboctahedra, edges with two equivalent LaN4O7 cuboctahedra, edges with two equivalent TiN2O4 octahedra, faces with four equivalent LaN4O7 cuboctahedra, and faces with six equivalent TiN2O4 octahedra. All La–N bond lengths are 2.84 Å. There are a spread of La–O bond distances ranging from 2.58–2.82 Å. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with six equivalent TiN2O4 octahedra, edges with two equivalent LaN4O7 cuboctahedra, and faces with six equivalent LaN4O7 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Ti–N bond lengths are 1.93 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) Ti–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1713744
title: Materials Data on YSnPd by Materials Project

description: YPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Y–Pd bond distances ranging from 3.12–3.38 Å. There are a spread of Y–Sn bond distances ranging from 3.21–3.34 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.89 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pd atoms.
DOI: 10.17188/1713745
title: Materials Data on Mg(BrO2)2 by Materials Project

description: Mg(O2Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mg(O2Br)2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a square co-planar geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Mg and two equivalent O atoms. Both O–O bond lengths are 1.90 Å. In the second O site, O is bonded in a 6-coordinate geometry to four equivalent Mg and two equivalent O atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Br atoms. Both O–Br bond lengths are 1.94 Å. Br is bonded in a bent 150 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1713746
title: Materials Data on Li4Cu3Ni3(TeO8)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: 10.17188/1713747
title: Materials Data on Ba5(CN3)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: 10.17188/1713748
title: Materials Data on K3HoV2O8 by Materials Project

description: K3HoV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.37 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are six shorter (3.17 Å) and six longer (3.49 Å) K–O bond lengths. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Ho–O bond lengths are 2.25 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ho3+, and one V5+ atom.
DOI: 10.17188/1713749
title: Materials Data on V2GaC by Materials Project

description: V2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All V–Ga bond lengths are 2.71 Å. All V–C bond lengths are 2.02 Å. Ga is bonded to six equivalent V atoms to form distorted GaV6 cuboctahedra that share corners with six equivalent CV6 octahedra, edges with six equivalent GaV6 cuboctahedra, and edges with six equivalent CV6 octahedra. The corner-sharing octahedral tilt angles are 18°. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent GaV6 cuboctahedra, edges with six equivalent GaV6 cuboctahedra, and edges with six equivalent CV6 octahedra.
DOI: 10.17188/1713750
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.87 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.63 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom.
DOI: 10.17188/1713751
title: Materials Data on Cs2YCuBr6 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: 10.17188/1713753
title: Materials Data on Li2Ti4Ni(PO5)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: 10.17188/1713754
title: Materials Data on LiV(SO4)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: 10.17188/1713755
title: Materials Data on MgCdTe2 by Materials Project

description: MgCdTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Mg–Te bond lengths are 2.82 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. Te2- is bonded to two equivalent Mg2+ and two equivalent Cd2+ atoms to form corner-sharing TeMg2Cd2 tetrahedra.
DOI: 10.17188/1713756
title: Materials Data on LiVNiO4 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: 10.17188/1713757
title: Materials Data on Li3Fe2(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: 10.17188/1713758
title: Materials Data on LiVCrP2(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: 10.17188/1713759
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with six equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Ba–I bond distances ranging from 3.44–3.60 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with four equivalent BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are two shorter (3.32 Å) and four longer (3.36 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1713760
title: Materials Data on VCuN2 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: 10.17188/1713761
title: Materials Data on CsRb2AsF6 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: 10.17188/1713762
title: Materials Data on Ti2O3 by Materials Project

description: Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted edge-sharing OTi5 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1713763
title: Materials Data on LiLaSO by Materials Project

description: LiSLaO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaO sheet oriented in the (0, 0, 1) direction and one LiS sheet oriented in the (0, 0, 1) direction. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the LiS sheet, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.