cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754313
title: Materials Data on Li4NbFe3O8 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: 10.17188/1754314
title: Materials Data on GaSiTc2 by Materials Project

description: Tc2GaSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2GaSi ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Ga2+ and one Si4+ atom. The Tc–Ga bond length is 2.54 Å. The Tc–Si bond length is 2.28 Å. Ga2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1754315
title: Materials Data on FeCuRh2 by Materials Project

description: FeRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two FeRh2Cu ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Rh atoms. Both Fe–Rh bond lengths are 2.24 Å. Rh is bonded in a linear geometry to one Fe and one Cu atom. The Rh–Cu bond length is 2.42 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1754316
title: Materials Data on LuIO9 by Materials Project

description: LuO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Lu and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.32 Å. The O–I bond length is 2.49 Å. In the fifth O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Lu atom. In the seventh O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.31 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. I is bonded in a 6-coordinate geometry to six O atoms.
DOI: 10.17188/1754317
title: Materials Data on LiGdO3 by Materials Project

description: LiGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.85 Å. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Gd–O bond lengths are 2.62 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Gd atoms.
DOI: 10.17188/1754319
title: Materials Data on MnO 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: 10.17188/1754321
title: Materials Data on GdBi3 by Materials Project

description: GdBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Bi atoms to form GdBi12 cuboctahedra that share corners with four equivalent GdBi12 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with sixteen equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with eight equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.58 Å) Gd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Gd and eight Bi atoms to form distorted BiGd4Bi8 cuboctahedra that share corners with twelve equivalent BiGd4Bi8 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with eight equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with ten equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.58 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Gd and eight equivalent Bi atoms.
DOI: 10.17188/1754322
title: Materials Data on Sc6Te2Ir by Materials Project

description: Sc6IrTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Sc–Ir bond lengths are 2.69 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ir and four equivalent Te atoms. The Sc–Ir bond length is 3.01 Å. All Sc–Te bond lengths are 3.09 Å. Ir is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1754323
title: Materials Data on AlRe(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: 10.17188/1754324
title: Materials Data on Sr2NdMn2O7 by Materials Project

description: NdSr2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.78 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four equivalent Nd3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with twelve OSr4NdMn octahedra, edges with four equivalent OSr4NdMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.50+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4NdMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr4NdMn octahedra. The corner-sharing octahedra tilt angles range from 2–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.
DOI: 10.17188/1754325
title: Materials Data on Li5Mn3O8 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: 10.17188/1754326
title: Materials Data on MnInPt2 by Materials Project

description: MnPt2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPt2In ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mn–Pt bond lengths are 2.37 Å. Pt2- is bonded in a linear geometry to one Mn2+ and one In2+ atom. The Pt–In bond length is 2.54 Å. In2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1754327
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.35 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three Zr and nine Sn atoms. Both Zr–Zr bond lengths are 3.23 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.30 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to five Zr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.26 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms.
DOI: 10.17188/1754328
title: Materials Data on K2CuCl4 by Materials Project

description: K2CuCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.72 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.68 Å. Cu2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.24–2.29 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Cu2+ atom.
DOI: 10.17188/1754329
title: Materials Data on Li2Mn(BO3)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: 10.17188/1754330
title: Materials Data on Li4Ti2Fe3Co3O16 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: 10.17188/1754331
title: Materials Data on Ce3Ti6Fe23 by Materials Project

description: Ce3Ti6Fe23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ti and seventeen Fe atoms. The Ce–Ti bond length is 3.16 Å. There are a spread of Ce–Fe bond distances ranging from 2.96–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ti and sixteen Fe atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ce–Ti bond lengths. There are a spread of Ce–Fe bond distances ranging from 3.03–3.33 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. The Ti–Ti bond length is 2.66 Å. There are a spread of Ti–Fe bond distances ranging from 2.61–2.84 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to one Ce, one Ti, and eight Fe atoms. The Ti–Ti bond length is 2.67 Å. There are a spread of Ti–Fe bond distances ranging from 2.60–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.56–2.86 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, two Ti, and eight Fe atoms to form distorted FeCe2Ti2Fe8 cuboctahedra that share corners with fifteen FeCe2Ti2Fe8 cuboctahedra, edges with two FeCe3TiFe8 cuboctahedra, and faces with thirteen FeCe2Ti2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.49 Å. In the fourth Fe site, Fe is bonded to two Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with eighteen FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with seven FeCe2Ti2Fe8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.73 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to three Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. In the eighth Fe site, Fe is bonded to two equivalent Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with twelve FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with eight FeCe2Ti2Fe8 cuboctahedra.
DOI: 10.17188/1754332
title: Materials Data on NaMnCuSe2 by Materials Project

description: NaCuMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, corners with six equivalent CuSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, edges with three equivalent MnSe4 tetrahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.08 Å) Na–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are one shorter (2.47 Å) and three longer (2.58 Å) Mn–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are three shorter (2.51 Å) and one longer (2.65 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+, three equivalent Mn2+, and one Cu1+ atom to form distorted SeNa3Mn3Cu pentagonal bipyramids that share corners with three equivalent SeNa3MnCu3 pentagonal bipyramids and edges with twelve SeNa3Mn3Cu pentagonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Na1+, one Mn2+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNa3MnCu3 pentagonal bipyramids.
DOI: 10.17188/1754333
title: Materials Data on Cu10N3 by Materials Project

description: Cu10N3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to one Cu and two N atoms. The Cu–Cu bond length is 2.66 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to two equivalent Cu and two equivalent N atoms. Both Cu–Cu bond lengths are 2.71 Å. Both Cu–N bond lengths are 1.94 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra and faces with eight NCu6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with three equivalent CuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N site, N is bonded to six equivalent Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with two equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1754334
title: Materials Data on V3O5F 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: 10.17188/1754335
title: Materials Data on Li4Fe3Ni5O16 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: 10.17188/1754336
title: Materials Data on Cu2NiO4 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: 10.17188/1754337
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.05 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Al3+ atoms.
DOI: 10.17188/1754339
title: Materials Data on Mn(PO3)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