cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736519
title: Materials Data on Na5(Sn5Hg)2 by Materials Project

description: Na5(HgSn5)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to two equivalent Hg and eight Sn atoms. Both Na–Hg bond lengths are 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.62–3.71 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one Hg and seven Sn atoms. The Na–Hg bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.73 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to two equivalent Hg and six Sn atoms. There are one shorter (3.27 Å) and one longer (3.42 Å) Na–Hg bond lengths. There are a spread of Na–Sn bond distances ranging from 3.25–3.58 Å. Hg is bonded in a 8-coordinate geometry to four Na and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.91–3.13 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Hg, and three Sn atoms. There are two shorter (2.93 Å) and one longer (3.06 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Na, one Hg, and three Sn atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.14 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to three Na, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Hg, and three Sn atoms.
DOI: 10.17188/1736520
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: 10.17188/1736522
title: Materials Data on NaVCSO7 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: 10.17188/1736523
title: Materials Data on Mg(MnSn)6 by Materials Project

description: MgMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to eight Sn atoms to form edge-sharing MgSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.14 Å) Mg–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Mg and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1736524
title: Materials Data on LiMgZn2 by Materials Project

description: LiMgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgZn2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.70 Å. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.90 Å. Zn is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1736525
title: Materials Data on MgFeO3 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: 10.17188/1736526
title: Materials Data on Li9Nb7V12O48 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: 10.17188/1736527
title: Materials Data on Co3OF5 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: 10.17188/1736528
title: Materials Data on LiVOF3 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: 10.17188/1736529
title: Materials Data on Rb2HgAuBr6 by Materials Project

description: Rb2AuHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.84 Å. Br1- is bonded to four equivalent Rb1+, one Au2+, and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1736530
title: Materials Data on Sc2ZnRh by Materials Project

description: Sc2RhZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RhZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Rh and one Zn atom. The Sc–Rh bond length is 2.22 Å. The Sc–Zn bond length is 2.91 Å. Rh is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1736531
title: Materials Data on Y3InS6 by Materials Project

description: Y3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.81–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.05 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent YS7 pentagonal bipyramids. There are two shorter (2.61 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to three Y3+ and two equivalent In3+ atoms to form distorted SY3In2 trigonal bipyramids that share corners with four equivalent SY3In2 trigonal bipyramids, corners with three equivalent SY3In trigonal pyramids, edges with four equivalent SY4In square pyramids, and an edgeedge with one SY3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Y3+ and one In3+ atom to form distorted SY4In square pyramids that share a cornercorner with one SY4In square pyramid, corners with two equivalent SY3In trigonal pyramids, edges with two equivalent SY4In square pyramids, and edges with four equivalent SY3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Y3+ and one In3+ atom to form distorted SY3In trigonal pyramids that share corners with two equivalent SY4In square pyramids, corners with three equivalent SY3In2 trigonal bipyramids, and corners with three equivalent SY3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms.
DOI: 10.17188/1736533
title: Materials Data on Li2Co(PO3)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: 10.17188/1736534
title: Materials Data on SrSnS3 by Materials Project

description: SrSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.08–3.63 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Sr2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SSr4Sn square pyramids.
DOI: 10.17188/1736535
title: Materials Data on Pr2Al by Materials Project

description: AlPr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Pr–Al bond distances ranging from 3.19–3.54 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Pr–Al bond distances ranging from 3.25–3.76 Å. Al is bonded in a 10-coordinate geometry to ten Pr atoms.
DOI: 10.17188/1736536
title: Materials Data on Rh2Se3 by Materials Project

description: Rh2Se3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Rh–Se bond distances ranging from 2.47–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SeRh4 tetrahedra. In the second Se2- site, Se2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SeRh4 trigonal pyramids.
DOI: 10.17188/1736537
title: Materials Data on Th2MnSi3 by Materials Project

description: Th2MnSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.09–3.21 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.15–3.29 Å. Mn4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Mn4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1736538
title: Materials Data on K5Sm(MoO4)4 by Materials Project

description: K5Sm(MoO4)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.27 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.38 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are four shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.35 Å) and four longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one SmO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sm3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Sm3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom.
DOI: 10.17188/1736539
title: Materials Data on Sr(AlS2)2 by Materials Project

description: SrAl2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.19 Å) Sr–S bond lengths. Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.26–2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SSr2Al2 trigonal pyramids.
DOI: 10.17188/1736540
title: Materials Data on PmSe3 by Materials Project

description: PmSe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm3+ is bonded to twelve Se1- atoms to form distorted PmSe12 cuboctahedra that share corners with four equivalent PmSe12 cuboctahedra, edges with eight equivalent PmSe12 cuboctahedra, edges with sixteen equivalent SePm4Se8 cuboctahedra, faces with four equivalent PmSe12 cuboctahedra, and faces with eight equivalent SePm4Se8 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.40 Å) Pm–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded to four equivalent Pm3+ and eight Se1- atoms to form distorted SePm4Se8 cuboctahedra that share corners with twelve equivalent SePm4Se8 cuboctahedra, edges with eight equivalent PmSe12 cuboctahedra, edges with eight equivalent SePm4Se8 cuboctahedra, faces with four equivalent PmSe12 cuboctahedra, and faces with ten equivalent SePm4Se8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.40 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a square co-planar geometry to four equivalent Pm3+ and eight equivalent Se1- atoms.
DOI: 10.17188/1736541
title: Materials Data on MoAs2O7 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: 10.17188/1736542
title: Materials Data on Ti3C2 by Materials Project

description: Ti3C2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ti3C2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.07 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.20 Å. C4- is bonded to six Ti+2.67+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736543
title: Materials Data on Ca3(MnN2)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: 10.17188/1736544
title: Materials Data on Tb3Ir by Materials Project

description: Tb3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.29 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Tb–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1736545
title: Materials Data on Na2MgB4(H5N)4 by Materials Project

description: Na2Mg(NH2BH3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six H1+ atoms. There are a spread of Na–H bond distances ranging from 2.36–2.56 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent BH3N tetrahedra. All Mg–N bond lengths are 2.08 Å. B3- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one MgN4 tetrahedra. The B–N bond length is 1.57 Å. There is one shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. N3- is bonded to one Mg2+, one B3-, and two H1+ atoms to form distorted corner-sharing NMgBH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1736546
title: Materials Data on Li2CoCuO4 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: 10.17188/1736547
title: Materials Data on Cs2CaV2O7 by Materials Project

description: Cs2CaV2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.69 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of V–O bond distances ranging from 1.72–1.84 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Ca2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ca2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Ca2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Ca2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ca2+, and one V5+ atom.