cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752899
title: Materials Data on VCrO4 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: 10.17188/1752900
title: Materials Data on Zr2FeOs by Materials Project

description: Zr2OsFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2OsFe ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Os and one Fe atom. The Zr–Os bond length is 2.34 Å. The Zr–Fe bond length is 2.36 Å. Os is bonded in a linear geometry to two equivalent Zr atoms. Fe is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1752901
title: Materials Data on Pr3Ge13Ru4 by Materials Project

description: Pr3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Pr–Ru bond lengths are 3.24 Å. There are eight shorter (3.25 Å) and four longer (3.27 Å) Pr–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1752902
title: Materials Data on MgCr2(PO5)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: 10.17188/1752903
title: Materials Data on Co3P by Materials Project

description: Co3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.34 Å. In the second Co1+ site, Co1+ is bonded in a water-like geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.32 Å. P3- is bonded in a 9-coordinate geometry to nine Co1+ atoms.
DOI: 10.17188/1752904
title: Materials Data on Na2Cr7O14 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: 10.17188/1752905
title: Materials Data on YSiBRh3 by Materials Project

description: YRh3BSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Rh, three equivalent B, and three equivalent Si atoms. All Y–Rh bond lengths are 3.24 Å. All Y–B bond lengths are 3.18 Å. All Y–Si bond lengths are 3.18 Å. Rh is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y, two equivalent B, and two equivalent Si atoms. Both Rh–B bond lengths are 2.30 Å. Both Rh–Si bond lengths are 2.38 Å. B is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. Si is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Rh atoms.
DOI: 10.17188/1752906
title: Materials Data on Zn3Cr2(Si2O7)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: 10.17188/1752907
title: Materials Data on YbYAl6(BO3)8 by Materials Project

description: YbYAl6(BO3)8 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Yb–O bond lengths are 2.37 Å. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids and edges with two equivalent AlO6 octahedra. There is two shorter (1.86 Å) and four longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.88 Å) and four longer (1.94 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1752908
title: Materials Data on Li4Ni7(PO4)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: 10.17188/1752909
title: Materials Data on SrCa7TiMn7O23 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: 10.17188/1752911
title: Materials Data on MnNi by Materials Project

description: NiMn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to eight equivalent Ni atoms. There are four shorter (2.44 Å) and four longer (2.67 Å) Mn–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to eight equivalent Mn atoms.
DOI: 10.17188/1752912
title: Materials Data on LiVCuO4 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: 10.17188/1752914
title: Materials Data on Li2Co3TeO8 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: 10.17188/1752915
title: Materials Data on Cr5(SiN3)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: 10.17188/1752916
title: Materials Data on MnF4 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: 10.17188/1752917
title: Materials Data on H12WC2(S2N)2 by Materials Project

description: WS4(CH3NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight methylammonium molecules and four sulfanide;tungsten molecules.
DOI: 10.17188/1752918
title: Materials Data on Er2NiRuO6 by Materials Project

description: Er2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.79 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ru–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. All Ni–O bond lengths are 2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OEr2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1752919
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1752921
title: Materials Data on TiZn(SiO3)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: 10.17188/1752922
title: Materials Data on Ni3Mo2SeO11 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: 10.17188/1752923
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi3Mg9 cuboctahedra, faces with five LiLi4Mg8 cuboctahedra, and faces with fifteen MgLi3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.19 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.09–3.15 Å. In the second Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi3Mg9 cuboctahedra, faces with five LiLi4Mg8 cuboctahedra, and faces with fifteen MgLi3Mg9 cuboctahedra. Both Li–Li bond lengths are 3.19 Å. There are a spread of Li–Mg bond distances ranging from 3.09–3.13 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten LiLi4Mg8 cuboctahedra, faces with seven LiLi4Mg8 cuboctahedra, and faces with thirteen MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. In the second Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eight LiLi4Mg8 cuboctahedra, edges with ten MgLi3Mg9 cuboctahedra, faces with eight LiLi4Mg8 cuboctahedra, and faces with twelve MgLi3Mg9 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with nine LiLi4Mg8 cuboctahedra, and faces with eleven MgLi3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å.
DOI: 10.17188/1752924
title: Materials Data on Sm2MgIn by Materials Project

description: MgSm2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. All Mg–Sm bond lengths are 3.32 Å. Sm is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Sm–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1752925
title: Materials Data on Cr2AgS4 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: 10.17188/1752926
title: Materials Data on YbCl3O13 by Materials Project

description: YbO13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1752927
title: Materials Data on WCl2 by Materials Project

description: WCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WCl2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) W–Cl bond lengths. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing WCl5 square pyramids. There are four shorter (2.51 Å) and one longer (2.54 Å) W–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.
DOI: 10.17188/1752928
title: Materials Data on Mn by Materials Project

description: Mn is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.42 Å.
DOI: 10.17188/1752929
title: Materials Data on Mn2CoRe by Materials Project

description: ReMn2Co crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ReMn2Co ribbons oriented in the (1, 0, 0) direction. Re is bonded in a linear geometry to two equivalent Mn atoms. Both Re–Mn bond lengths are 2.34 Å. Mn is bonded in a linear geometry to one Re and one Co atom. The Mn–Co bond length is 2.22 Å. Co is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1752931
title: Materials Data on LaGa3Pt by Materials Project

description: LaPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All La–Pt bond lengths are 3.44 Å. There are eight shorter (3.33 Å) and four longer (3.44 Å) La–Ga bond lengths. Pt is bonded to four equivalent La and eight Ga atoms to form distorted PtLa4Ga8 tetrahedra that share corners with four equivalent GaLa4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtLa4Ga8 tetrahedra, edges with two equivalent GaLa4Ga4Pt4 cuboctahedra, faces with four equivalent GaLa4Ga4Pt4 cuboctahedra, and faces with four equivalent PtLa4Ga8 tetrahedra. There are four shorter (2.59 Å) and four longer (3.08 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Pt, and three Ga atoms. There are one shorter (2.53 Å) and two longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent La, four equivalent Pt, and four equivalent Ga atoms to form GaLa4Ga4Pt4 cuboctahedra that share corners with twelve equivalent GaLa4Ga4Pt4 cuboctahedra, corners with four equivalent PtLa4Ga8 tetrahedra, edges with two equivalent PtLa4Ga8 tetrahedra, faces with four equivalent GaLa4Ga4Pt4 cuboctahedra, and faces with four equivalent PtLa4Ga8 tetrahedra.
DOI: 10.17188/1752932
title: Materials Data on ZnFe4CuO8 by Materials Project

description: Fe4CuZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Cu–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu2+ atom.
DOI: 10.17188/1752934
title: Materials Data on LiMo3P3O16 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: 10.17188/1752935
title: Materials Data on Tl3Si by Materials Project

description: (Tl)3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one silicon molecule and three thallium molecules.