cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707585
title: Materials Data on UNiP2 by Materials Project

description: UNiP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.75–2.90 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.76–2.88 Å. In the third U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with twelve NiP4 tetrahedra, edges with four equivalent UP8 hexagonal bipyramids, edges with six NiP4 tetrahedra, and faces with four equivalent UP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.87–2.96 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.35 Å. In the third Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, and edges with two equivalent UP8 hexagonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.26 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U4+, four Ni2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Ni2+, and one P3- atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent U4+ and two equivalent Ni2+ atoms. In the fifth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms. There are a spread of P–P bond distances ranging from 2.63–2.73 Å. In the sixth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms.
DOI: 10.17188/1707586
title: Materials Data on LaAu2 by Materials Project

description: LaAu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. There are a spread of La–Au bond distances ranging from 3.30–3.46 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent La2+ and four equivalent Au1- atoms. There are three shorter (2.79 Å) and one longer (3.12 Å) Au–Au bond lengths.
DOI: 10.17188/1707587
title: Materials Data on Rb2TlGaCl6 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: 10.17188/1707588
title: Materials Data on UCl2O5 by Materials Project

description: UO5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four UO5 clusters and four Cl2 ribbons oriented in the (1, 0, 0) direction. In each UO5 cluster, U is bonded in a trigonal bipyramidal geometry to five O atoms. There is three shorter (1.82 Å) and two longer (1.84 Å) U–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In each Cl2 ribbon, Cl is bonded in a linear geometry to two equivalent Cl atoms. Both Cl–Cl bond lengths are 2.43 Å.
DOI: 10.17188/1707589
title: Materials Data on MgCr3(SO4)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: 10.17188/1707590
title: Materials Data on Ti3Ge by Materials Project

description: GeTi3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted water-like geometry to two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.80 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.68 Å. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1707591
title: Materials Data on Sr(CoN)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: 10.17188/1707593
title: Materials Data on TmAlFe by Materials Project

description: TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are one shorter (3.24 Å) and two longer (3.25 Å) Tm–Tm bond lengths. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.10–3.15 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. The Tm–Tm bond length is 3.03 Å. There are a spread of Tm–Fe bond distances ranging from 3.04–3.16 Å. There are a spread of Tm–Al bond distances ranging from 3.00–3.17 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm and six Al atoms to form FeTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Fe4 cuboctahedra, corners with six FeTm6Al6 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Tm, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.86 Å. Both Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six Tm, four equivalent Fe, and two equivalent Al atoms to form distorted FeTm6Al2Fe4 cuboctahedra that share corners with six FeTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Fe4 cuboctahedra, edges with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Fe, and two equivalent Al atoms to form distorted AlTm6Al2Fe4 cuboctahedra that share corners with four FeTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Fe2 cuboctahedra, edges with six equivalent AlTm6Al2Fe4 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form distorted AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Al2Fe4 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, faces with six FeTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Fe4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.70 Å) Al–Al bond lengths.
DOI: 10.17188/1707594
title: Materials Data on Hf5MnSb2 by Materials Project

description: Hf5MnSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Sb atoms. Both Hf–Mn bond lengths are 2.70 Å. There are a spread of Hf–Sb bond distances ranging from 2.94–3.33 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Hf–Sb bond lengths are 2.91 Å. Mn is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. Sb is bonded in a 10-coordinate geometry to ten Hf atoms.
DOI: 10.17188/1707595
title: Materials Data on V2CuH3O7 by Materials Project

description: V2CuH3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+, one Cu1+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms.
DOI: 10.17188/1707596
title: Materials Data on BaYb3 by Materials Project

description: BaYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Yb atoms to form BaYb12 cuboctahedra that share corners with twelve equivalent BaYb12 cuboctahedra, edges with twenty-four equivalent YbBa4Yb8 cuboctahedra, faces with six equivalent BaYb12 cuboctahedra, and faces with twelve equivalent YbBa4Yb8 cuboctahedra. All Ba–Yb bond lengths are 4.03 Å. Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen equivalent YbBa4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.03 Å.
DOI: 10.17188/1707597
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to five equivalent Ga atoms to form a mixture of edge and corner-sharing MgGa5 trigonal bipyramids. There are two shorter (2.67 Å) and three longer (2.83 Å) Mg–Ga bond lengths. Ga is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing GaMg5 trigonal bipyramids.
DOI: 10.17188/1707598
title: Materials Data on Cr2HgS4 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: 10.17188/1707599
title: Materials Data on Cs2InCl5O by Materials Project

description: Cs2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.30 Å. There are a spread of Cs–Cl bond distances ranging from 3.49–4.11 Å. In is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The In–O bond length is 2.16 Å. There are a spread of In–Cl bond distances ranging from 2.45–2.54 Å. O is bonded in a distorted water-like geometry to two equivalent Cs, one In, and one Cl atom. The O–Cl bond length is 1.69 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one In atom to form a mixture of distorted edge and corner-sharing ClCs4In square pyramids.
DOI: 10.17188/1707601
title: Materials Data on Li4Mo5O17 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: 10.17188/1707602
title: Materials Data on Li12Mn3VP4(CO7)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: 10.17188/1707603
title: Materials Data on Ca2Sb2O7 by Materials Project

description: Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.27 Å) and six longer (2.61 Å) Ca–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra.
DOI: 10.17188/1707604
title: Materials Data on K2VH4C4O9 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: 10.17188/1707605
title: Materials Data on NiO2 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: 10.17188/1707606
title: Materials Data on LiMn2(BO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1707607
title: Materials Data on Nd2MgIrO6 by Materials Project

description: Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Ir4+ atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom.
DOI: 10.17188/1707608
title: Materials Data on SrMn2BiO6 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: 10.17188/1707609
title: Materials Data on VO2 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: 10.17188/1707610
title: Materials Data on Ho2Mg3Ge4 by Materials Project

description: Mg3Ho2Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.74–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.76–3.01 Å. Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.21 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four equivalent Ho, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Mg, two equivalent Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four equivalent Ho, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1707612
title: Materials Data on Fe43O64 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: 10.17188/1707615
title: Materials Data on MgTiAu2 by Materials Project

description: MgTiAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgTiAu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.62 Å. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.60 Å. Au is bonded in a linear geometry to one Mg and one Ti atom.
DOI: 10.17188/1707616
title: Materials Data on Cs4U2V2O13 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: 10.17188/1707617
title: Materials Data on Li2CrCo3O8 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: 10.17188/1707618
title: Materials Data on K(MoO3)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: 10.17188/1707619
title: Materials Data on FeSn3 by Materials Project

description: FeSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Sn atoms to form a mixture of distorted face and corner-sharing FeSn12 cuboctahedra. There are six shorter (2.87 Å) and six longer (3.33 Å) Fe–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to four equivalent Fe and six equivalent Sn atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Sn–Sn bond lengths.