cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734097
title: Materials Data on Tl3Zn by Materials Project

description: ZnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve Tl atoms to form distorted ZnTl12 cuboctahedra that share corners with four equivalent ZnTl12 cuboctahedra, corners with eight equivalent TlTl8Zn4 cuboctahedra, edges with eight equivalent ZnTl12 cuboctahedra, edges with sixteen equivalent TlTl8Zn4 cuboctahedra, faces with four equivalent ZnTl12 cuboctahedra, and faces with fourteen TlTl8Zn4 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.43 Å) Zn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Zn and eight Tl atoms to form distorted TlTl8Zn4 cuboctahedra that share corners with twelve equivalent TlTl8Zn4 cuboctahedra, edges with eight equivalent ZnTl12 cuboctahedra, edges with sixteen TlTl8Zn4 cuboctahedra, faces with four equivalent ZnTl12 cuboctahedra, and faces with fourteen TlTl8Zn4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.43 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Zn and eight equivalent Tl atoms to form TlTl8Zn4 cuboctahedra that share corners with four equivalent TlTl8Zn4 cuboctahedra, corners with eight equivalent ZnTl12 cuboctahedra, edges with twenty-four TlTl8Zn4 cuboctahedra, faces with six equivalent ZnTl12 cuboctahedra, and faces with twelve TlTl8Zn4 cuboctahedra.
DOI: 10.17188/1734098
title: Materials Data on FeH36C12S6(BrO2)3 by Materials Project

description: Fe(SO)6(CH3)12(Br)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrobromic acid molecules, thirty-six methane molecules, and three Fe(SO)6 clusters. In each Fe(SO)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S2- atom.
DOI: 10.17188/1734099
title: Materials Data on RbCeF4 by Materials Project

description: RbCeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.75–2.90 Å. Ce3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.33–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Ce3+ atoms to form distorted FRb2Ce2 tetrahedra that share corners with ten FRb2Ce2 tetrahedra and an edgeedge with one FRbCe3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three equivalent Ce3+ atoms to form FRbCe3 tetrahedra that share corners with eight FRb2Ce2 tetrahedra and edges with three FRbCe3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom.
DOI: 10.17188/1734100
title: Materials Data on CoGeN2 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: 10.17188/1734102
title: Materials Data on H6CNClO by Materials Project

description: CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to one H+0.67+ atom.
DOI: 10.17188/1734103
title: Materials Data on BaAl2O6 by Materials Project

description: BaAl2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.03 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.88 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.88 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.88 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.88 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom.
DOI: 10.17188/1734105
title: Materials Data on DyBeNF6 by Materials Project

description: BeDyNF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. Dy3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Dy–F bond distances ranging from 2.16–2.46 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Dy3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Dy3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Dy3+ atom.
DOI: 10.17188/1734106
title: Materials Data on Zn(BO3)3 by Materials Project

description: Zn(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Zn(BO3)3 ribbons oriented in the (0, 0, 1) direction. Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1734107
title: Materials Data on Ti2CrRh by Materials Project

description: Ti2CrRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2CrRh ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Cr and one Rh atom. The Ti–Cr bond length is 2.76 Å. The Ti–Rh bond length is 2.19 Å. Cr is bonded in a linear geometry to two equivalent Ti atoms. Rh is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1734108
title: Materials Data on Rb2LiYbCl6 by Materials Project

description: Rb2LiYbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent YbCl6 octahedra. All Rb–Cl bond lengths are 3.70 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.55 Å. Yb3+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.68 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Yb3+ atom.
DOI: 10.17188/1734110
title: Materials Data on TlCo(NCl)6 by Materials Project

description: CoTl(NCl)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four cobalt molecules and four Tl(NCl)6 clusters. In each Tl(NCl)6 cluster, Tl1+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.81 Å. N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.
DOI: 10.17188/1734111
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: 10.17188/1734112
title: Materials Data on Al2CuPd by Materials Project

description: PdCuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdCuAl2 ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Al atoms. Both Pd–Al bond lengths are 2.36 Å. Cu is bonded in a linear geometry to two equivalent Al atoms. Both Cu–Al bond lengths are 2.42 Å. Al is bonded in a linear geometry to one Pd and one Cu atom.
DOI: 10.17188/1734114
title: Materials Data on Fe6O7F5 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: 10.17188/1734115
title: Materials Data on Li3Mn3SbO8 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: 10.17188/1734116
title: Materials Data on Fe5(BiO4)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: 10.17188/1734119
title: Materials Data on V3O8 by Materials Project

description: V3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form edge-sharing VO6 octahedra. There is four shorter (1.88 Å) and two longer (1.96 Å) V–O bond length. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent V atoms. In the second O site, O is bonded in a linear geometry to two V atoms. In the third O site, O is bonded in a water-like geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent V atoms.
DOI: 10.17188/1734120
title: Materials Data on LiMnBO3 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: 10.17188/1734121
title: Materials Data on Na3CaFe(SiO3)8 by Materials Project

description: Na3CaFe(SiO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and one Si atom. In the seventh O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms.
DOI: 10.17188/1734122
title: Materials Data on MoH2(CO2)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: 10.17188/1734123
title: Materials Data on Rb2PdAuF6 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: 10.17188/1734124
title: Materials Data on DyTiFe11N by Materials Project

description: DyTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Dy–Ti bond length is 3.19 Å. There are a spread of Dy–Fe bond distances ranging from 3.10–3.31 Å. Both Dy–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are four shorter (2.49 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, one Ti, and nine Fe atoms to form distorted FeDy2TiFe9 cuboctahedra that share corners with ten equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four equivalent FeDy2TiFe9 cuboctahedra, faces with six equivalent FeDy2TiFe9 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with eight equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, and faces with eight equivalent FeDy2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1734125
title: Materials Data on CsRb2AlBr6 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: 10.17188/1734126
title: Materials Data on Sr(RuO3)2 by Materials Project

description: Sr(RuO3)2 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sr–O bond lengths are 2.57 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1734127
title: Materials Data on Li4Mn2(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: 10.17188/1734128
title: Materials Data on Sr5Pb3F by Materials Project

description: Sr5Pb3F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to six Pb atoms. There are four shorter (3.46 Å) and two longer (4.03 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded in a distorted single-bond geometry to five Pb and one F atom. There are a spread of Sr–Pb bond distances ranging from 3.53–3.66 Å. The Sr–F bond length is 2.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Sr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.16 Å. F is bonded in a tetrahedral geometry to four equivalent Sr atoms.
DOI: 10.17188/1734129
title: Materials Data on Li2FeCo9O20 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: 10.17188/1734130
title: Materials Data on Li2FeF4 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