cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653497
title: Materials Data on Mo2(PO4)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: 10.17188/1653498
title: Materials Data on K2InHgI6 by Materials Project

description: K2HgInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.29 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.08 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1653499
title: Materials Data on Hg3H6Pt(NCl4)2 by Materials Project

description: PtHg3H6(NCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Pt–N bond lengths are 2.08 Å. Both Pt–Cl bond lengths are 2.32 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (3.21 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.43 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pt2+ and two Hg2+ atoms.
DOI: 10.17188/1653500
title: Materials Data on Li2Fe2CoO6 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: 10.17188/1653501
title: Materials Data on LiFe2(PO4)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: 10.17188/1653502
title: Materials Data on Li3TiV3O8 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: 10.17188/1653503
title: Materials Data on Mg2NbN3 by Materials Project

description: Mg2NbN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent NbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.15 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Nb–N bond distances ranging from 1.92–2.03 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Nb5+ atom to form corner-sharing NMg3Nb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Nb5+ atoms to form corner-sharing NMg2Nb2 tetrahedra.
DOI: 10.17188/1653504
title: Materials Data on Rb3NbF6 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: 10.17188/1653505
title: Materials Data on Tm5Ir3 by Materials Project

description: Tm5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to five Ir atoms to form distorted TmIr5 trigonal bipyramids that share corners with four equivalent TmIr4 tetrahedra, corners with eleven equivalent TmIr5 trigonal bipyramids, an edgeedge with one TmIr4 tetrahedra, edges with six equivalent TmIr5 trigonal bipyramids, and faces with two equivalent TmIr5 trigonal bipyramids. There are a spread of Tm–Ir bond distances ranging from 2.86–3.09 Å. In the second Tm site, Tm is bonded to four equivalent Ir atoms to form TmIr4 tetrahedra that share corners with sixteen equivalent TmIr5 trigonal bipyramids, edges with two equivalent TmIr4 tetrahedra, and edges with four equivalent TmIr5 trigonal bipyramids. All Tm–Ir bond lengths are 2.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.
DOI: 10.17188/1653506
title: Materials Data on LiAl2H4Pb2(O2F3)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: 10.17188/1653507
title: Materials Data on LiCoN 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: 10.17188/1653508
title: Materials Data on NdZr2F11 by Materials Project

description: NdZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Nd–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom.
DOI: 10.17188/1653509
title: Materials Data on HfScTc2 by Materials Project

description: ScHfTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfTc2 ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Sc–Tc bond lengths are 2.36 Å. Hf4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Hf–Tc bond lengths are 2.32 Å. Tc3- is bonded in a linear geometry to one Sc2+ and one Hf4+ atom.
DOI: 10.17188/1653510
title: Materials Data on FeC3SeO3 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: 10.17188/1653512
title: Materials Data on Rb2UH4(SeO6)2 by Materials Project

description: Rb2UH4(SeO6)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.14 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.52 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.51 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms.
DOI: 10.17188/1653513
title: Materials Data on TiCdFe(PO4)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: 10.17188/1653514
title: Materials Data on GdNiC2 by Materials Project

description: GdNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.67 Å) and four longer (2.70 Å) Gd–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.95 Å) and two longer (2.00 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1653516
title: Materials Data on NaAg2Sn by Materials Project

description: NaAg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAg2Sn ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Ag atoms. Both Na–Ag bond lengths are 3.02 Å. Ag is bonded in a linear geometry to one Na and one Sn atom. The Ag–Sn bond length is 2.76 Å. Sn is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1653517
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.22 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.13 Å. Sn is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1653518
title: Materials Data on Na3(WO3)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: 10.17188/1653519
title: Materials Data on MgU2P2(H10O11)2 by Materials Project

description: Mg(H2O)6(UPO6)2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules; eight water molecules; and two UPO6 sheets oriented in the (0, 1, 0) direction. In each UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.
DOI: 10.17188/1653520
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1653521
title: Materials Data on La2U2Se9 by Materials Project

description: U2La2Se9 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.07 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.04–3.37 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.16 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to two equivalent U6+ and two equivalent La3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U6+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa2U2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent U6+, two equivalent La3+, and two equivalent Se2- atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent U6+ and two equivalent La3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent U6+, two La3+, and two equivalent Se2- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Se–Se bond lengths.
DOI: 10.17188/1653522
title: Materials Data on Na2HgAsI6 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: 10.17188/1653523
title: Materials Data on Y2Pb3N4 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: 10.17188/1653524
title: Materials Data on HeSiO2 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: 10.17188/1653525
title: Materials Data on NaEuHg2 by Materials Project

description: NaEuHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.30 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.30 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Eu atoms.
DOI: 10.17188/1653526
title: Materials Data on AlSi3W2 by Materials Project

description: W2AlSi3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are five shorter (2.60 Å) and one longer (2.81 Å) W–Si bond lengths. In the second W+4.50+ site, W+4.50+ is bonded in a distorted q6 geometry to nine Si4- atoms. There are a spread of W–Si bond distances ranging from 2.64–2.68 Å. Al3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are four shorter (2.66 Å) and one longer (2.70 Å) Al–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+ and five Si4- atoms. There are four shorter (2.66 Å) and one longer (2.68 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+, four equivalent Al3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to five W+4.50+, one Al3+, and four equivalent Si4- atoms.
DOI: 10.17188/1653527
title: Materials Data on Li3NbF6 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: 10.17188/1653528
title: Materials Data on K2CuMoI6 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: 10.17188/1653530
title: Materials Data on Sr3NbCoO7 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: 10.17188/1653531
title: Materials Data on Ba2MnCdFe2F14 by Materials Project

description: Ba2MnFe2CdF14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–3.35 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.69 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Mn2+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom.