cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752010
title: Materials Data on AlSi2HC6NCl3 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: 10.17188/1752011
title: Materials Data on Cr5O12 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: 10.17188/1752012
title: Materials Data on Li4Mn3O8 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: 10.17188/1752014
title: Materials Data on NaYbTiNbO6F by Materials Project

description: NaYbTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent YbO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.59 Å) and four longer (2.70 Å) Na–O bond lengths. Both Na–F bond lengths are 2.27 Å. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.53 Å) and two longer (2.62 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.23 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent YbO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form corner-sharing FNa2Yb2 tetrahedra.
DOI: 10.17188/1752015
title: Materials Data on DyAlPd by Materials Project

description: DyPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Dy–Pd bond distances ranging from 2.86–3.10 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.29 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.71 Å. Al is bonded in a 4-coordinate geometry to six equivalent Dy and four equivalent Pd atoms.
DOI: 10.17188/1752016
title: Materials Data on Li6Mn5CoO12 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: 10.17188/1752017
title: Materials Data on KMg6Nb by Materials Project

description: KMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Nb atoms to form distorted MgK2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Nb2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.30 Å. There are one shorter (3.25 Å) and one longer (3.31 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.06 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Nb2 cuboctahedra.
DOI: 10.17188/1752018
title: Materials Data on Li6V3P8O29 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: 10.17188/1752019
title: Materials Data on Ba2Na2SrAl4F20 by Materials Project

description: Na2Ba2SrAl4F20 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.17–2.98 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.04 Å. Sr2+ is bonded in a 10-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–F bond distances ranging from 1.79–1.88 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom.
DOI: 10.17188/1752020
title: Materials Data on Li6Mn(OF2)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: 10.17188/1752021
title: Materials Data on GeC by Materials Project

description: GeC is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent C4- atoms to form corner-sharing GeC4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Ge–C bond length. C4- is bonded to four equivalent Ge4+ atoms to form corner-sharing CGe4 tetrahedra.
DOI: 10.17188/1752022
title: Materials Data on Li3Mn5OF11 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: 10.17188/1752023
title: Materials Data on CrHg3 by Materials Project

description: CrHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Hg atoms to form CrHg12 cuboctahedra that share corners with twelve equivalent CrHg12 cuboctahedra, edges with twenty-four equivalent HgCr4Hg8 cuboctahedra, faces with six equivalent CrHg12 cuboctahedra, and faces with twelve equivalent HgCr4Hg8 cuboctahedra. All Cr–Hg bond lengths are 3.14 Å. Hg is bonded to four equivalent Cr and eight equivalent Hg atoms to form HgCr4Hg8 cuboctahedra that share corners with twelve equivalent HgCr4Hg8 cuboctahedra, edges with eight equivalent CrHg12 cuboctahedra, edges with sixteen equivalent HgCr4Hg8 cuboctahedra, faces with four equivalent CrHg12 cuboctahedra, and faces with fourteen equivalent HgCr4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.14 Å.
DOI: 10.17188/1752024
title: Materials Data on Mn4FeS5 by Materials Project

description: Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with five MnS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with ten MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–S bond distances ranging from 2.49–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four MnS6 octahedra, edges with three equivalent FeS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–S bond distances ranging from 2.49–2.54 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six MnS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with ten MnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.47 Å) and four longer (2.50 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Mn2+ atoms to form SMn6 octahedra that share corners with six SMn4Fe2 octahedra and edges with twelve SMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second S2- site, S2- is bonded to four Mn2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to five Mn2+ and one Fe2+ atom to form a mixture of edge and corner-sharing SMn5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1752025
title: Materials Data on Sc2InCu2 by Materials Project

description: Sc2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Sc–Cu bond lengths. All Sc–In bond lengths are 3.21 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Sc, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.57 Å. Both Cu–In bond lengths are 2.91 Å. In is bonded to eight equivalent Sc and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing InSc8Cu4 cuboctahedra.
DOI: 10.17188/1752026
title: Materials Data on La4MgSi4(C2O11)2 by Materials Project

description: MgLa4Si4(C2O11)2 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 SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.09 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.59–1.82 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.42 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one La3+ and two equivalent C+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, two equivalent La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+, one Si4+, and one C+3.50+ atom.
DOI: 10.17188/1752027
title: Materials Data on Co3C7S2O7 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: 10.17188/1752028
title: Materials Data on LiCo2OF3 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: 10.17188/1752029
title: Materials Data on Li2MnV(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: 10.17188/1752030
title: Materials Data on LiOsF6 by Materials Project

description: LiOsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent OsF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Li–F bond lengths are 2.07 Å. Os5+ is bonded to six equivalent F1- atoms to form OsF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Os–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Os5+ atom.
DOI: 10.17188/1752031
title: Materials Data on LiCr(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: 10.17188/1752032
title: Materials Data on Cd(FeO2)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: 10.17188/1752034
title: Materials Data on NaLiEr2F8 by Materials Project

description: NaLiEr2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.55 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.92 Å) and four longer (2.27 Å) Li–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.45 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing FNaLiEr2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Er3+ atoms. In the fifth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing FNaLiEr2 trigonal pyramids.
DOI: 10.17188/1752035
title: Materials Data on NbTlCl6 by Materials Project

description: NbTlCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent TlCl12 cuboctahedra, edges with two equivalent TlCl12 cuboctahedra, and faces with two equivalent TlCl12 cuboctahedra. All Nb–Cl bond lengths are 2.38 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with four equivalent TlCl12 cuboctahedra, corners with two equivalent NbCl6 octahedra, edges with four equivalent TlCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, and faces with two equivalent NbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tl–Cl bond distances ranging from 3.63–3.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1752036
title: Materials Data on SmSbMo2O9 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: 10.17188/1752038
title: Materials Data on ZnCoCu3Se4 by Materials Project

description: CoCu3ZnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.42 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Co2+, three equivalent Cu+1.33+, and one Zn2+ atom.