cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713362
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.94 Å) and two longer (2.04 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. Both Fe–F bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Fe–F bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1713363
title: Materials Data on Sm2Au by Materials Project

description: Sm2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing SmAu4 tetrahedra. There are a spread of Sm–Au bond distances ranging from 2.97–3.11 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are one shorter (3.03 Å) and two longer (3.20 Å) Sm–Au bond lengths. Au is bonded in a 7-coordinate geometry to seven Sm atoms.
DOI: 10.17188/1713364
title: Materials Data on ZrGeIr by Materials Project

description: ZrIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Zr–Ir bond distances ranging from 2.99–3.12 Å. There are three shorter (2.85 Å) and two longer (2.87 Å) Zr–Ge bond lengths. Ir is bonded in a 12-coordinate geometry to six equivalent Zr and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.52–2.57 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ir atoms.
DOI: 10.17188/1713365
title: Materials Data on YWC2 by Materials Project

description: YWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven C4- atoms to form distorted YC7 pentagonal bipyramids that share corners with four equivalent YC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent YC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.46–2.61 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent YC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent YC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.03–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Y3+ and two equivalent W5+ atoms to form a mixture of edge, corner, and face-sharing CY4W2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Y3+ and three equivalent W5+ atoms to form a mixture of edge, corner, and face-sharing CY3W3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.
DOI: 10.17188/1713366
title: Materials Data on SrNdMnCoO6 by Materials Project

description: SrNdMnCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.71–2.77 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (2.00 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom.
DOI: 10.17188/1713367
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2O3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.91 Å) As–O bond length. In the second As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As3+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one O2- atom.
DOI: 10.17188/1713368
title: Materials Data on SrCaMn2O6 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: 10.17188/1713369
title: Materials Data on Li4Co3TeO8 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: 10.17188/1713370
title: Materials Data on Gd2NiRuO6 by Materials Project

description: Gd2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.79 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OGd2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1713371
title: Materials Data on CaZnO3 by Materials Project

description: CaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Ca–O bond lengths are 2.74 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.94 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Zn atoms.
DOI: 10.17188/1713372
title: Materials Data on Na3Ni2O5 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: 10.17188/1713373
title: Materials Data on Ho(ClO2)3 by Materials Project

description: Ho(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.60 Å. Both Ho–Cl bond lengths are 2.88 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.71 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Ho and one O atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1713374
title: Materials Data on Na(YbS2)3 by Materials Project

description: YbNa(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two unii-mnq4o4wsi1 molecules; and one Na(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Na(YbS2)2 sheet, Na1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Na–S bond lengths are 2.79 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.65 Å. S+1.33- is bonded in a 2-coordinate geometry to one Na1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.12 Å.
DOI: 10.17188/1713375
title: Materials Data on ZnCr2S5 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: 10.17188/1713377
title: Materials Data on GdBO3 by Materials Project

description: GdBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one B3+ atom.
DOI: 10.17188/1713378
title: Materials Data on KB5O8 by Materials Project

description: KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.40 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms.
DOI: 10.17188/1713379
title: Materials Data on Pr(WO4)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: 10.17188/1713380
title: Materials Data on La(Al4Fe)2 by Materials Project

description: LaFe2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to thirteen Al atoms. There are a spread of La–Al bond distances ranging from 3.19–3.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.59 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.37–2.60 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Fe and two equivalent Al atoms. Both Al–Al bond lengths are 3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Fe and four Al atoms. All Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent La, two equivalent Fe, and eight Al atoms. All Al–Al bond lengths are 2.80 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent La, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.89 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to two equivalent La, two equivalent Fe, and five Al atoms. There are one shorter (2.72 Å) and two longer (2.84 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent La, two Fe, and six Al atoms. Both Al–Al bond lengths are 2.87 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Fe, and three Al atoms. The Al–Al bond length is 2.76 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Fe, and six Al atoms.
DOI: 10.17188/1713381
title: Materials Data on Ca2CoN2 by Materials Project

description: Ca2CoN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.49 Å) and four longer (2.52 Å) Ca–N bond lengths. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Co2+ atom to form a mixture of corner and edge-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1713382
title: Materials Data on LiFeSiO4 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: 10.17188/1713383
title: Materials Data on YSbPd by Materials Project

description: YPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing YSb6Pd4 tetrahedra. All Y–Pd bond lengths are 2.86 Å. All Y–Sb bond lengths are 3.31 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.86 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pd atoms.
DOI: 10.17188/1713384
title: Materials Data on Sr5Pt4 by Materials Project

description: Sr5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.03–3.23 Å. In the second Sr site, Sr is bonded to seven Pt atoms to form distorted SrPt7 pentagonal bipyramids that share corners with four equivalent SrPt6 octahedra, corners with six equivalent SrPt7 pentagonal bipyramids, edges with two equivalent SrPt7 pentagonal bipyramids, faces with two equivalent SrPt6 octahedra, and faces with three equivalent SrPt7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sr–Pt bond distances ranging from 3.25–3.60 Å. In the third Sr site, Sr is bonded to six Pt atoms to form distorted SrPt6 octahedra that share corners with four equivalent SrPt6 octahedra, corners with eight equivalent SrPt7 pentagonal bipyramids, and faces with four equivalent SrPt7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sr–Pt bond distances ranging from 3.05–3.54 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom. The Pt–Pt bond length is 2.73 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom. The Pt–Pt bond length is 2.98 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom.
DOI: 10.17188/1713385
title: Materials Data on CsBi(MoO4)2 by Materials Project

description: CsBi(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.19 Å) and four longer (3.38 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1713386
title: Materials Data on K2TlAgF6 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: 10.17188/1713388
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1713389
title: Materials Data on Mn3O5F 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: 10.17188/1713392
title: Materials Data on Ba2MnO3 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