cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750329
title: Materials Data on Li2Ni(PO3)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: 10.17188/1750330
title: Materials Data on Mn2SeS by Materials Project

description: Mn2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing MnSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Se bond lengths are 2.71 Å. All Mn–S bond lengths are 2.19 Å. Se2- is bonded to six equivalent Mn2+ atoms to form distorted SeMn6 octahedra that share corners with six equivalent SMn6 octahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SMn6 octahedra. The corner-sharing octahedral tilt angles are 18°. S2- is bonded to six equivalent Mn2+ atoms to form distorted SMn6 octahedra that share corners with six equivalent SeMn6 octahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SMn6 octahedra. The corner-sharing octahedral tilt angles are 18°.
DOI: 10.17188/1750331
title: Materials Data on AgCS2(O2F)3 by Materials Project

description: Ag(SO3)2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and two Ag(SO3)2 sheets oriented in the (0, 1, 0) direction. In each Ag(SO3)2 sheet, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–3.20 Å. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. In the second S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two S5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S5+ atom.
DOI: 10.17188/1750332
title: Materials Data on Na2CoSe2 by Materials Project

description: Na2CoSe2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.53 Å. Co2+ is bonded to four equivalent Se2- atoms to form edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.42 Å. Se2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1750333
title: Materials Data on CsRbAu2 by Materials Project

description: CsRbAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All Cs–Au bond lengths are 3.72 Å. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All Rb–Au bond lengths are 3.72 Å. Au1- is bonded in a body-centered cubic geometry to four equivalent Cs1+ and four equivalent Rb1+ atoms.
DOI: 10.17188/1750334
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1750336
title: Materials Data on Ba2MnNbO6 by Materials Project

description: Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 2.91 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Mn3+ atom.
DOI: 10.17188/1750337
title: Materials Data on MgAu3 by Materials Project

description: MgAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are four shorter (2.88 Å) and eight longer (2.96 Å) Mg–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a square co-planar geometry to four equivalent Mg atoms. In the second Au site, Au is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra.
DOI: 10.17188/1750338
title: Materials Data on Na5Mn11O24 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: 10.17188/1750339
title: Materials Data on LiMnF4 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: 10.17188/1750340
title: Materials Data on MnH2Cl2O by Materials Project

description: MnH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MnH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MnCl5O octahedra. The Mn–O bond length is 2.15 Å. There are a spread of Mn–Cl bond distances ranging from 2.54–2.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1750341
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1750342
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1750343
title: Materials Data on Li2U2O5 by Materials Project

description: Li2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Li–O bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.90 Å. U4+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are four shorter (2.13 Å) and one longer (2.16 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing OLi2U2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Li1+ and two equivalent U4+ atoms.
DOI: 10.17188/1750344
title: Materials Data on Ce2CuS2O by Materials Project

description: Ce2CuS2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2CuS2O ribbon oriented in the (0, 0, 1) direction. Ce is bonded in a linear geometry to one S and one O atom. The Ce–S bond length is 2.44 Å. The Ce–O bond length is 2.08 Å. Cu is bonded in a linear geometry to two equivalent S atoms. Both Cu–S bond lengths are 2.11 Å. S is bonded in a linear geometry to one Ce and one Cu atom. O is bonded in a linear geometry to two equivalent Ce atoms.
DOI: 10.17188/1750345
title: Materials Data on Rb2TiTlF6 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: 10.17188/1750346
title: Materials Data on Nb2TcRh by Materials Project

description: Nb2TcRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcRh ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Rh atom. The Nb–Tc bond length is 2.20 Å. The Nb–Rh bond length is 2.30 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Rh is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1750347
title: Materials Data on Ti4H7 by Materials Project

description: Ti4H7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ti is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Ti–H bond distances ranging from 1.90–1.94 Å. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
DOI: 10.17188/1750348
title: Materials Data on CsP2(HO2)3 by Materials Project

description: CsP2(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one H+0.33+ and ten O2- atoms. The Cs–H bond length is 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.24–3.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.27 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H+0.33+ atom.
DOI: 10.17188/1750349
title: Materials Data on ZnNi9O10 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: 10.17188/1750350
title: Materials Data on Ta2TiW by Materials Project

description: TiTa2W crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTa2W ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Ta atoms. Both Ti–Ta bond lengths are 2.38 Å. Ta is bonded in a linear geometry to one Ti and one W atom. The Ta–W bond length is 2.35 Å. W is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1750351
title: Materials Data on Li3(WO3)8 by Materials Project

description: Li3(WO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. There are three inequivalent W+5.62+ sites. In the first W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the third W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W+5.62+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two W+5.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two W+5.62+ atoms.
DOI: 10.17188/1750354
title: Materials Data on Ge2Bi2Te5 by Materials Project

description: Ge2Bi2Te5 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge2Bi2Te5 sheet oriented in the (0, 0, 1) direction. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.07 Å) Ge–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.07 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Te2- site, Te2- is bonded to six equivalent Ge2+ atoms to form TeGe6 octahedra that share corners with six equivalent TeGe3Bi3 octahedra and edges with twelve TeGe6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1750355
title: Materials Data on Gd2NiRu by Materials Project

description: Gd2RuNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms. All Gd–Ru bond lengths are 2.96 Å. All Gd–Ni bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1750356
title: Materials Data on Na2SeO9 by Materials Project

description: Na2SeO9 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.62 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.57 Å) Na–O bond lengths. Se is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.71 Å) and two longer (2.06 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom.
DOI: 10.17188/1750357
title: Materials Data on Li2CrPCO7 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: 10.17188/1750358
title: Materials Data on K(SiPd)4 by Materials Project

description: K(PdSi)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to eight equivalent Pd and four equivalent Si atoms. There are four shorter (3.24 Å) and four longer (3.47 Å) K–Pd bond lengths. All K–Si bond lengths are 3.51 Å. Pd is bonded in a 9-coordinate geometry to two equivalent K and five equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.54 Å. Si is bonded in a 5-coordinate geometry to one K and five equivalent Pd atoms.
DOI: 10.17188/1750362
title: Materials Data on Cs2RbTmCl6 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: 10.17188/1750363
title: Materials Data on Mn(HO)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: 10.17188/1750364
title: Materials Data on ZnS 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: 10.17188/1750365
title: Materials Data on Rb2ZnN4 by Materials Project

description: Rb2ZnN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N1- atoms. There are a spread of Rb–N bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.49 Å. Zn2+ is bonded in a tetrahedral geometry to four N1- atoms. There are a spread of Zn–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zn2+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.
DOI: 10.17188/1750367
title: Materials Data on Li3FePCO7 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