cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663982
title: Materials Data on BaMn2O8 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: 10.17188/1663983
title: Materials Data on Ti12Fe5O32 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: 10.17188/1663984
title: Materials Data on MgTiZn2 by Materials Project

description: MgTiZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgTiZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.81 Å. Ti is bonded in a linear geometry to two equivalent Zn atoms. Both Ti–Zn bond lengths are 2.72 Å. Zn is bonded in a linear geometry to one Mg and one Ti atom.
DOI: 10.17188/1663985
title: Materials Data on NaSr2IO6 by Materials Project

description: NaSr2O6I is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are four shorter (2.32 Å) and two longer (2.35 Å) Na–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Sr, and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Sr, and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Sr, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°.
DOI: 10.17188/1663986
title: Materials Data on K10Zr3Mn(MoO4)12 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: 10.17188/1663987
title: Materials Data on LiGeRhO4 by Materials Project

description: LiRhGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent RhO6 octahedra and corners with six equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.01 Å) and two longer (2.08 Å) Li–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent GeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Rh–O bond lengths. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with four equivalent RhO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Rh3+, and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Rh3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiGeRh2 tetrahedra.
DOI: 10.17188/1663988
title: Materials Data on Li2AlFeO4 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: 10.17188/1663991
title: Materials Data on Sr5As3O13 by Materials Project

description: Sr5As3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. As is bonded in a tetrahedral geometry to four O atoms. All As–O bond lengths are 1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded to three Sr and one As atom to form distorted edge-sharing OSr3As tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom.
DOI: 10.17188/1663992
title: Materials Data on SmAlFe by Materials Project

description: SmFeAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. There are a spread of Sm–Sm bond distances ranging from 3.25–3.33 Å. There are a spread of Sm–Fe bond distances ranging from 3.13–3.23 Å. All Sm–Al bond lengths are 3.18 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.32 Å. There are a spread of Sm–Al bond distances ranging from 3.11–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm, two equivalent Fe, and four Al atoms to form FeSm6Al4Fe2 cuboctahedra that share corners with four equivalent FeSm6Al2Fe4 cuboctahedra, corners with eight AlSm6Fe6 cuboctahedra, edges with six equivalent FeSm6Al4Fe2 cuboctahedra, faces with eight FeSm6Al4Fe2 cuboctahedra, and faces with twelve AlSm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Al bond distances ranging from 2.62–2.78 Å. In the second Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al4Fe2 cuboctahedra, corners with ten AlSm6Al4Fe2 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Fe6 cuboctahedra, and faces with ten FeSm6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are one shorter (2.63 Å) and one longer (2.86 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Sm and six Fe atoms to form AlSm6Fe6 cuboctahedra that share corners with four equivalent FeSm6Al4Fe2 cuboctahedra, corners with fourteen AlSm6Fe6 cuboctahedra, edges with six AlSm6Fe6 cuboctahedra, faces with four equivalent AlSm6Al4Fe2 cuboctahedra, and faces with fourteen FeSm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Fe6 cuboctahedra, corners with ten FeSm6Al4Fe2 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al4Fe2 cuboctahedra, and faces with ten AlSm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.81 Å. In the third Al site, Al is bonded to six Sm, two equivalent Fe, and four equivalent Al atoms to form AlSm6Al4Fe2 cuboctahedra that share corners with six AlSm6Fe6 cuboctahedra, corners with twelve FeSm6Al4Fe2 cuboctahedra, edges with six AlSm6Fe6 cuboctahedra, faces with eight equivalent AlSm6Al4Fe2 cuboctahedra, and faces with ten FeSm6Al4Fe2 cuboctahedra.
DOI: 10.17188/1663993
title: Materials Data on Ba2YFe3O8 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: 10.17188/1663994
title: Materials Data on Sm2Ge2Rh by Materials Project

description: Sm2RhGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to four equivalent Rh and seven Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.08–3.36 Å. There are a spread of Sm–Ge bond distances ranging from 3.06–3.36 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to two equivalent Rh and six Ge atoms. Both Sm–Rh bond lengths are 3.11 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.17 Å. Rh is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.86 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm, one Rh, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1663995
title: Materials Data on U(Fe5Mo)2 by Materials Project

description: UFe10Mo2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both U–Mo bond lengths are 3.08 Å. There are a spread of U–Fe bond distances ranging from 2.95–3.25 Å. Mo is bonded in a 10-coordinate geometry to one U, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.48 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Mo, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the second Fe site, Fe is bonded to two equivalent U, two equivalent Mo, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Mo2 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Mo, and eight Fe atoms. Both Fe–Fe bond lengths are 2.69 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one U, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.50 Å.
DOI: 10.17188/1663996
title: Materials Data on Sr3Co2(ClO2)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: 10.17188/1663997
title: Materials Data on Al3Fe2Si by Materials Project

description: Fe2Al3Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded in a 9-coordinate geometry to six equivalent Al and three equivalent Si atoms. There are three shorter (2.47 Å) and three longer (2.64 Å) Fe–Al bond lengths. All Fe–Si bond lengths are 2.37 Å. Al is bonded in a 2-coordinate geometry to four equivalent Fe and two equivalent Si atoms. Both Al–Si bond lengths are 2.67 Å. Si is bonded to six equivalent Fe and six equivalent Al atoms to form face-sharing SiAl6Fe6 cuboctahedra.
DOI: 10.17188/1663998
title: Materials Data on NaSc3 by Materials Project

description: NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Sc atoms to form NaSc12 cuboctahedra that share corners with four equivalent NaSc12 cuboctahedra, corners with eight equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen equivalent ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.36 Å) Na–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Na and eight Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.36 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Na and eight equivalent Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent ScNa4Sc8 cuboctahedra, corners with eight equivalent NaSc12 cuboctahedra, edges with twenty-four ScNa4Sc8 cuboctahedra, faces with six equivalent NaSc12 cuboctahedra, and faces with twelve ScNa4Sc8 cuboctahedra.
DOI: 10.17188/1663999
title: Materials Data on Li3Ti(CoO2)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: 10.17188/1664000
title: Materials Data on Li3V8O16 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: 10.17188/1664001
title: Materials Data on BeO 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: 10.17188/1664002
title: Materials Data on Li3Ti(NiO2)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: 10.17188/1664004
title: Materials Data on GaHgO2 by Materials Project

description: HgGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.40 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. O2- is bonded to one Hg1+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Hg tetrahedra.
DOI: 10.17188/1664005
title: Materials Data on CsTlBr3 by Materials Project

description: CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.
DOI: 10.17188/1664006
title: Materials Data on K9Fe2O7 by Materials Project

description: K9Fe2O7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All K–O bond lengths are 2.72 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent FeO4 tetrahedra. There are three shorter (2.75 Å) and three longer (3.05 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (3.19 Å) K–O bond lengths. 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 2.62–2.97 Å. In the fifth 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 2.79–3.21 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.91 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to six K1+ and one Fe+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe+2.50+ atom.
DOI: 10.17188/1664008
title: Materials Data on Li7(CoO3)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: 10.17188/1664009
title: Materials Data on Yb3Mg by Materials Project

description: MgYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Yb atoms to form MgYb12 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eighteen equivalent YbYb8Mg4 cuboctahedra, faces with eight equivalent MgYb12 cuboctahedra, and faces with twelve equivalent YbYb8Mg4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Mg–Yb bond lengths. Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with fourteen equivalent YbYb8Mg4 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Mg4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.60–3.75 Å.
DOI: 10.17188/1664010
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.90–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.
DOI: 10.17188/1664012
title: Materials Data on Li2HgPb by Materials Project

description: Li2HgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgPb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Hg and one Pb atom. The Li–Hg bond length is 2.86 Å. The Li–Pb bond length is 2.75 Å. Hg is bonded in a linear geometry to two equivalent Li atoms. Pb is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1664014
title: Materials Data on V2O5 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: 10.17188/1664016
title: Materials Data on Li4Fe3Co3(SbO8)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