cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750223
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 is Khatyrkite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.71–3.76 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.69 Å) and two longer (3.73 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. There are one shorter (3.38 Å) and one longer (3.39 Å) Mg–Mg bond lengths.
DOI: 10.17188/1750224
title: Materials Data on Sr7IrN6 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: 10.17188/1750225
title: Materials Data on LaCrAsO 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: 10.17188/1750226
title: Materials Data on BeCrO4 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: 10.17188/1750227
title: Materials Data on V2CdO6 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: 10.17188/1750228
title: Materials Data on Cr(SbO3)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: 10.17188/1750229
title: Materials Data on CdPd2Pb by Materials Project

description: Pd2CdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CdPb ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cd and one Pb atom. The Pd–Cd bond length is 2.70 Å. The Pd–Pb bond length is 2.54 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1750230
title: Materials Data on LiGd2Rh by Materials Project

description: LiGd2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Li–Gd bond lengths are 3.06 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Rh atoms. All Gd–Rh bond lengths are 3.06 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1750231
title: Materials Data on Ho(CuTe)3 by Materials Project

description: Ho(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Te2- atoms to form HoTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent HoTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. There are three shorter (3.04 Å) and three longer (3.05 Å) Ho–Te bond lengths. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent HoTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent HoTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Cu–Te bond distances ranging from 2.61–2.65 Å. Te2- is bonded to two equivalent Ho3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 1–91°.
DOI: 10.17188/1750232
title: Materials Data on Cr4InAgS8 by Materials Project

description: Cr4AgInS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Cr–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–S bond lengths are 2.50 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3In tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3Ag trigonal pyramids.
DOI: 10.17188/1750233
title: Materials Data on Li4Co3Ni3(SnO8)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: 10.17188/1750234
title: Materials Data on Na3(CoO2)5 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: 10.17188/1750236
title: Materials Data on CoAg(NO3)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: 10.17188/1750237
title: Materials Data on Nb6V2(CS2)3 by Materials Project

description: Nb6V2(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three NbC3S3 octahedra, corners with three equivalent VS6 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.22 Å) and one longer (2.23 Å) Nb–C bond lengths. There are a spread of Nb–S bond distances ranging from 2.61–2.63 Å. In the second Nb3+ site, Nb3+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three NbC3S3 octahedra, corners with six equivalent VS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–C bond lengths. All Nb–S bond lengths are 2.56 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with three equivalent VS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form edge-sharing CNb6 octahedra. In the second C4- site, C4- is bonded to six Nb3+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent V3+ atoms.
DOI: 10.17188/1750238
title: Materials Data on Zr2ZnCu by Materials Project

description: Zr2CuZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CuZn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Cu and one Zn atom. The Zr–Cu bond length is 2.55 Å. The Zr–Zn bond length is 2.75 Å. Cu is bonded in a linear geometry to two equivalent Zr atoms. Zn is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1750239
title: Materials Data on CrPbN2 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: 10.17188/1750240
title: Materials Data on Ba2NbCu2Pb2ClO8 by Materials Project

description: Ba2NbCu2Pb2O8Cl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.26 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.43 Å) Cu–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pb–O bond lengths. All Pb–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.
DOI: 10.17188/1750241
title: Materials Data on HoCoO3 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: 10.17188/1750242
title: Materials Data on BaSrNiWO6 by Materials Project

description: BaSrNiWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent NiO6 octahedra. All Ba–O bond lengths are 2.87 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent NiO6 octahedra. All Sr–O bond lengths are 2.87 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1750243
title: Materials Data on NaVBP2H3O10 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: 10.17188/1750244
title: Materials Data on NaV(SO4)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: 10.17188/1750245
title: Materials Data on PrLuS3 by Materials Project

description: LuPrS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent PrS6 octahedra, edges with two equivalent PrS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.67–2.81 Å. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent PrS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pr–S bond distances ranging from 2.81–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form corner-sharing SPr2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Pr3+ atoms.
DOI: 10.17188/1750246
title: Materials Data on Li3NiPCO7 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: 10.17188/1750247
title: Materials Data on Mg3V2O7 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: 10.17188/1750248
title: Materials Data on Cr(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: 10.17188/1750249
title: Materials Data on RbCo(CO)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: 10.17188/1750251
title: Materials Data on MnAg2SnTe4 by Materials Project

description: MnAg2SnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent AgTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Ag–Te bond lengths are 2.80 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Sn–Te bond lengths are 2.84 Å. Te2- is bonded to one Mn2+, two equivalent Ag1+, and one Sn4+ atom to form corner-sharing TeMnAg2Sn tetrahedra.
DOI: 10.17188/1750252
title: Materials Data on NaFe9Si6B3H2O31 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: 10.17188/1750253
title: Materials Data on BaZr(SiO3)3 by Materials Project

description: BaZrSi3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.83 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1750254
title: Materials Data on DyMnFe by Materials Project

description: DyMnFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Dy–Dy bond lengths. There are four shorter (2.99 Å) and two longer (3.03 Å) Dy–Mn bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Dy–Fe bond lengths. Mn is bonded to six equivalent Dy, two equivalent Mn, and four equivalent Fe atoms to form MnDy6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeDy6Mn4Fe2 cuboctahedra, corners with ten equivalent MnDy6Mn2Fe4 cuboctahedra, edges with six equivalent MnDy6Mn2Fe4 cuboctahedra, faces with six equivalent MnDy6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeDy6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.60 Å. All Mn–Fe bond lengths are 2.57 Å. Fe is bonded to six equivalent Dy, four equivalent Mn, and two equivalent Fe atoms to form FeDy6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnDy6Mn2Fe4 cuboctahedra, corners with ten equivalent FeDy6Mn4Fe2 cuboctahedra, edges with six equivalent FeDy6Mn4Fe2 cuboctahedra, faces with six equivalent FeDy6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnDy6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å.
DOI: 10.17188/1750255
title: Materials Data on ScCdPt2 by Materials Project

description: ScPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sc–Pt bond lengths are 2.85 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Cd2+ atoms. All Pt–Cd bond lengths are 2.85 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1750256
title: Materials Data on Li4V3CrO8 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: 10.17188/1750257
title: Materials Data on SrTb3 by Materials Project

description: SrTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Tb atoms to form SrTb12 cuboctahedra that share corners with four equivalent SrTb12 cuboctahedra, corners with eight equivalent TbSr4Tb8 cuboctahedra, edges with eight equivalent SrTb12 cuboctahedra, edges with sixteen equivalent TbSr4Tb8 cuboctahedra, faces with four equivalent SrTb12 cuboctahedra, and faces with fourteen TbSr4Tb8 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Sr–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Sr and eight Tb atoms to form TbSr4Tb8 cuboctahedra that share corners with twelve equivalent TbSr4Tb8 cuboctahedra, edges with eight equivalent SrTb12 cuboctahedra, edges with sixteen TbSr4Tb8 cuboctahedra, faces with four equivalent SrTb12 cuboctahedra, and faces with fourteen TbSr4Tb8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.69 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Sr and eight equivalent Tb atoms to form TbSr4Tb8 cuboctahedra that share corners with four equivalent TbSr4Tb8 cuboctahedra, corners with eight equivalent SrTb12 cuboctahedra, edges with twenty-four TbSr4Tb8 cuboctahedra, faces with six equivalent SrTb12 cuboctahedra, and faces with twelve TbSr4Tb8 cuboctahedra.