cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674467
title: Materials Data on HoErIr2 by Materials Project

description: ErHoIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.95 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 2.95 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ho atoms.
DOI: 10.17188/1674468
title: Materials Data on Mg3Fe(SiO4)2 by Materials Project

description: Mg3Fe(SiO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with five MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OMg2FeSi trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1674469
title: Materials Data on V4O9 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: 10.17188/1674470
title: Materials Data on Yb4Si7 by Materials Project

description: Yb4Si7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Yb–Si bond distances ranging from 3.07–3.19 Å. In the second Yb3+ site, Yb3+ is bonded in a 11-coordinate geometry to eleven Si+1.71- atoms. There are a spread of Yb–Si bond distances ranging from 3.03–3.32 Å. There are five inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Yb3+ and two Si+1.71- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Yb3+ and three Si+1.71- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Yb3+ and three Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Yb3+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.37 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Yb3+ and three Si+1.71- atoms.
DOI: 10.17188/1674471
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with eight equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.21 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with eight equivalent LiMg12 cuboctahedra, edges with twenty-four MgLi4Mg8 cuboctahedra, faces with six equivalent LiMg12 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å.
DOI: 10.17188/1674472
title: Materials Data on Dy2Pt by Materials Project

description: Dy2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing DyPt4 tetrahedra. There are one shorter (2.90 Å) and three longer (2.95 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.84 Å) and two longer (3.07 Å) Dy–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Dy atoms.
DOI: 10.17188/1674473
title: Materials Data on LiAcO3 by Materials Project

description: LiAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.96 Å. Ac is bonded to twelve equivalent O atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ac–O bond lengths are 2.77 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ac atoms.
DOI: 10.17188/1674474
title: Materials Data on Tb2SiGe by Materials Project

description: Tb2GeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to three equivalent Ge and four equivalent Si atoms. There are one shorter (3.01 Å) and two longer (3.18 Å) Tb–Ge bond lengths. All Tb–Si bond lengths are 2.98 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four equivalent Ge and three equivalent Si atoms. All Tb–Ge bond lengths are 2.99 Å. There are one shorter (2.98 Å) and two longer (3.20 Å) Tb–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Ge–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms.
DOI: 10.17188/1674475
title: Materials Data on Y2S2F by Materials Project

description: Y2S2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Y2S2F ribbon oriented in the (0, 0, 1) direction. Y is bonded in a linear geometry to one S and one F atom. The Y–S bond length is 2.44 Å. The Y–F bond length is 2.17 Å. S is bonded in a distorted linear geometry to one Y and one S atom. The S–S bond length is 1.97 Å. F is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1674476
title: Materials Data on Si4WO10 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: 10.17188/1674478
title: Materials Data on Ba5Co5O13F by Materials Project

description: Ba5Co5O13F crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. The Ba–F bond length is 2.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. The Ba–F bond length is 2.75 Å. There are three inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Co+3.40+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. F1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.
DOI: 10.17188/1674479
title: Materials Data on CrAgO4 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: 10.17188/1674480
title: Materials Data on TlNCl4 by Materials Project

description: (TlCl4)2N2 crystallizes in the orthorhombic Amm2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two TlCl4 clusters. In each TlCl4 cluster, Tl1+ is bonded in a distorted tetrahedral geometry to four Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.63 Å) Tl–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ atom.
DOI: 10.17188/1674481
title: Materials Data on PrHSO5 by Materials Project

description: PrHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom.
DOI: 10.17188/1674482
title: Materials Data on LiMg14Mo by Materials Project

description: LiMg14Mo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with six equivalent LiMg12 cuboctahedra, corners with twelve equivalent MgMg10Mo2 cuboctahedra, edges with six equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgLi2Mg10 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.16 Å) Li–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with fourteen MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg12 cuboctahedra, edges with eight MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with fourteen MgLi2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. Both Mg–Mo bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, ten Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.27 Å. The Mg–Mo bond length is 2.99 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with three equivalent LiMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgLi2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.
DOI: 10.17188/1674483
title: Materials Data on FeTc2Ge by Materials Project

description: Tc2FeGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Ge4+ atoms. All Tc–Fe bond lengths are 2.61 Å. All Tc–Ge bond lengths are 2.61 Å. Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. Ge4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1674484
title: Materials Data on Rb2U(ClO)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: 10.17188/1674485
title: Materials Data on FeOF 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: 10.17188/1674486
title: Materials Data on MnB4 by Materials Project

description: MnB4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn is bonded to twelve B atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are a spread of Mn–B bond distances ranging from 2.02–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to three equivalent Mn and five B atoms. There are a spread of B–B bond distances ranging from 1.72–2.08 Å. In the second B site, B is bonded in a 7-coordinate geometry to three equivalent Mn and four equivalent B atoms.
DOI: 10.17188/1674487
title: Materials Data on BaTeO4 by Materials Project

description: BaTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. Te6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Te6+ atom.
DOI: 10.17188/1674488
title: Materials Data on Li2V3TeO8 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: 10.17188/1674489
title: Materials Data on Dy2Nb2S7O30 by Materials Project

description: Dy2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the eighth O site, O is bonded in a linear geometry to one Dy and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.
DOI: 10.17188/1674490
title: Materials Data on Li(CoO2)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: 10.17188/1674491
title: Materials Data on Si7Ge by Materials Project

description: GeSi7 is Moissanite 9R-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent Si+0.57- atoms to form GeSi4 tetrahedra that share corners with twelve equivalent SiSi4 tetrahedra. All Ge–Si bond lengths are 2.41 Å. There are two inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded to one Ge4+ and three equivalent Si+0.57- atoms to form corner-sharing SiSi3Ge tetrahedra. All Si–Si bond lengths are 2.37 Å. In the second Si+0.57- site, Si+0.57- is bonded to four equivalent Si+0.57- atoms to form SiSi4 tetrahedra that share corners with four equivalent GeSi4 tetrahedra and corners with eight equivalent SiSi4 tetrahedra.
DOI: 10.17188/1674492
title: Materials Data on LiMnF5 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