cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740906
title: Materials Data on LaZn13 by Materials Project

description: LaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All La–Zn bond lengths are 3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent La and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.95 Å.
DOI: 10.17188/1740907
title: Materials Data on Mg2V3WS8 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: 10.17188/1740908
title: Materials Data on CaBr by Materials Project

description: CaBr is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a rectangular see-saw-like geometry to four equivalent Br atoms. There are one shorter (2.96 Å) and three longer (3.01 Å) Ca–Br bond lengths. Br is bonded in a rectangular see-saw-like geometry to four equivalent Ca atoms.
DOI: 10.17188/1740909
title: Materials Data on CaCoP2O7 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: 10.17188/1740910
title: Materials Data on FeH24C2S2(N3O7)2 by Materials Project

description: Fe(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two iron hexahydrate molecules, and four sulfuric acid molecules.
DOI: 10.17188/1740911
title: Materials Data on PrEuCuS3 by Materials Project

description: EuPrCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent PrS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with six equivalent PrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.99–3.11 Å. Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two equivalent PrS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent PrS7 pentagonal bipyramids, edges with six equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.88–3.00 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid, corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent PrS7 pentagonal bipyramids. There are three shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, two equivalent Pr3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Pr3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Pr3+, and one Cu1+ atom to form distorted edge-sharing SPr2Eu3Cu octahedra.
DOI: 10.17188/1740912
title: Materials Data on Sr2SiS4 by Materials Project

description: Sr2SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.48 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Sr2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing SSr4Si square pyramids.
DOI: 10.17188/1740914
title: Materials Data on TiAlF5 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: 10.17188/1740916
title: Materials Data on MnP2O7 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: 10.17188/1740917
title: Materials Data on CoRuS4 by Materials Project

description: RuCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Ru–S bond lengths are 2.36 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with four equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Co–S bond distances ranging from 2.30–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ru6+, one Co2+, and one S2- atom. The S–S bond length is 2.19 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Co2+, and one S2- atom to form distorted SCo2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with seven equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.
DOI: 10.17188/1740918
title: Materials Data on TlTcO2 by Materials Project

description: TcTlO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tc3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Tc–O bond lengths. Tl1+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.67–3.03 Å. O2- is bonded in a 5-coordinate geometry to two equivalent Tc3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1740919
title: Materials Data on MnCrO4 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: 10.17188/1740920
title: Materials Data on K3TmF6 by Materials Project

description: K3TmF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent TmF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of K–F bond distances ranging from 2.60–2.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.33 Å. Tm3+ is bonded to six F1- atoms to form TmF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.15 Å) and two longer (2.16 Å) Tm–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Tm3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form distorted corner-sharing FK3Tm tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tm3+ atom.
DOI: 10.17188/1740921
title: Materials Data on Nd2PdO4 by Materials Project

description: Nd2PdO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent PdO4 tetrahedra and edges with six equivalent NdO6 octahedra. All Nd–O bond lengths are 2.39 Å. Pd2+ is bonded to four equivalent O2- atoms to form PdO4 tetrahedra that share corners with twelve equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Pd–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Nd3+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing ONd3Pd trigonal pyramids.
DOI: 10.17188/1740922
title: Materials Data on KBaFeO3 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: 10.17188/1740923
title: Materials Data on Y2IrRu by Materials Project

description: Y2RuIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuIr ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Ir atom. The Y–Ru bond length is 2.33 Å. The Y–Ir bond length is 2.45 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Ir is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1740924
title: Materials Data on As2C4S2O 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: 10.17188/1740925
title: Materials Data on TaTiO4 by Materials Project

description: TiTaO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.06 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom.
DOI: 10.17188/1740926
title: Materials Data on Li3(FeO3)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: 10.17188/1740927
title: Materials Data on Sr7Mn4O15 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: 10.17188/1740928
title: Materials Data on Li7Mn4(P2O7)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: 10.17188/1740929
title: Materials Data on AuC2N3 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: 10.17188/1740930
title: Materials Data on AlF3 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: 10.17188/1740932
title: Materials Data on Sn by Materials Project

description: Sn is Protactinium structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sn is bonded in a distorted q6 geometry to ten equivalent Sn atoms. There are eight shorter (3.34 Å) and two longer (3.38 Å) Sn–Sn bond lengths.
DOI: 10.17188/1740933
title: Materials Data on NiSeO5 by Materials Project

description: NiSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ni4+ atoms.
DOI: 10.17188/1740934
title: Materials Data on Sr10P6BrClO24 by Materials Project

description: Sr10P6O24BrCl crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.59–2.93 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 2.59–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2-, one Br1-, and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. The Sr–Br bond length is 3.17 Å. The Sr–Cl bond length is 3.16 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms. Cl1- is bonded in a distorted octahedral geometry to six equivalent Sr2+ atoms.
DOI: 10.17188/1740935
title: Materials Data on Rb(GePt)4 by Materials Project

description: Rb(PtGe)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are four shorter (3.42 Å) and four longer (3.56 Å) Rb–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to two equivalent Rb and five equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.63 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Pt atoms.
DOI: 10.17188/1740937
title: Materials Data on Li3W by Materials Project

description: Li3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent W atoms to form distorted LiLi8W4 cuboctahedra that share corners with twelve equivalent LiLi8W4 cuboctahedra, edges with eight equivalent LiLi8W4 cuboctahedra, edges with eight equivalent WLi12 cuboctahedra, faces with four equivalent WLi12 cuboctahedra, and faces with ten equivalent LiLi8W4 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.91 Å) Li–Li bond lengths. All Li–W bond lengths are 2.91 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent W atoms. All Li–W bond lengths are 2.70 Å. W is bonded to twelve Li atoms to form WLi12 cuboctahedra that share corners with four equivalent WLi12 cuboctahedra, edges with eight equivalent WLi12 cuboctahedra, edges with sixteen equivalent LiLi8W4 cuboctahedra, faces with four equivalent WLi12 cuboctahedra, and faces with eight equivalent LiLi8W4 cuboctahedra.
DOI: 10.17188/1740938
title: Materials Data on Mn2NiO4 by Materials Project

description: NiMn2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.03 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the seventh O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.
DOI: 10.17188/1740939
title: Materials Data on LiCo5O7F 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: 10.17188/1740940
title: Materials Data on YSiPt2 by Materials Project

description: YPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to ten equivalent Pt and three equivalent Si atoms. There are a spread of Y–Pt bond distances ranging from 3.00–3.50 Å. There are a spread of Y–Si bond distances ranging from 2.97–3.00 Å. Pt is bonded in a 12-coordinate geometry to five equivalent Y, four equivalent Pt, and three equivalent Si atoms. There are a spread of Pt–Pt bond distances ranging from 2.76–3.04 Å. There are a spread of Pt–Si bond distances ranging from 2.49–2.62 Å. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pt atoms.
DOI: 10.17188/1740941
title: Materials Data on CsMnN 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