cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736723
title: Materials Data on Fe3H4(S2O9)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: 10.17188/1736724
title: Materials Data on Mg2Sc by Materials Project

description: Mg2Sc is Magnesium-derived structured and 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 to six Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with seven equivalent ScMg8Sc4 cuboctahedra, edges with eleven MgMg6Sc6 cuboctahedra, faces with six equivalent ScMg8Sc4 cuboctahedra, and faces with fourteen MgMg6Sc6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. There are four shorter (3.19 Å) and two longer (3.21 Å) Mg–Sc bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg6Sc6 cuboctahedra, edges with seven MgMg10Sc2 cuboctahedra, edges with eleven equivalent ScMg8Sc4 cuboctahedra, faces with four equivalent ScMg8Sc4 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.21 Å. Sc is bonded to eight Mg and four equivalent Sc atoms to form ScMg8Sc4 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg6Sc6 cuboctahedra, edges with eighteen MgMg6Sc6 cuboctahedra, faces with ten MgMg6Sc6 cuboctahedra, and faces with ten equivalent ScMg8Sc4 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.26 Å) Sc–Sc bond lengths.
DOI: 10.17188/1736725
title: Materials Data on Li2Si3NiO8 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: 10.17188/1736726
title: Materials Data on Eu3Ge5 by Materials Project

description: Eu3Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve europium molecules and twenty germanium molecules.
DOI: 10.17188/1736727
title: Materials Data on K2FeH8(SO6)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: 10.17188/1736729
title: Materials Data on Y3NbO7 by Materials Project

description: Y3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.56 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.20 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with four equivalent OY3Nb tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OY3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1736730
title: Materials Data on BaC2S2(NO)2 by Materials Project

description: BaC2S2(NO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to four N1-, one S2-, and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.91 Å) Ba–N bond lengths. The Ba–S bond length is 3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Ba–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ba2+, one C4+, and two equivalent O2- atoms. Both S–O bond lengths are 3.12 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent S2-, and one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.25 Å.
DOI: 10.17188/1736731
title: Materials Data on Y2TlHg by Materials Project

description: Y2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Y–Hg bond lengths are 3.26 Å. All Y–Tl bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1736733
title: Materials Data on Ba2CrN2 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: 10.17188/1736734
title: Materials Data on Ba2MgN2 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: 10.17188/1736735
title: Materials Data on Mn10CuN8 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: 10.17188/1736736
title: Materials Data on LiFePO4 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: 10.17188/1736737
title: Materials Data on Ti7Cr12O48 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: 10.17188/1736738
title: Materials Data on Ba3NbFe3(SiO7)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: 10.17188/1736739
title: Materials Data on CaSnHg by Materials Project

description: CaHgSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Hg and six equivalent Sn atoms to form a mixture of edge and face-sharing CaSn6Hg6 cuboctahedra. All Ca–Hg bond lengths are 3.45 Å. All Ca–Sn bond lengths are 3.45 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Sn atoms. All Hg–Sn bond lengths are 2.88 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Hg atoms.
DOI: 10.17188/1736740
title: Materials Data on Cs2KPrBr6 by Materials Project

description: Cs2KPrBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent PrBr6 octahedra. All Cs–Br bond lengths are 4.30 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent PrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.18 Å. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Br bond lengths are 2.91 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Pr3+ atom.
DOI: 10.17188/1736741
title: Materials Data on Sc by Materials Project

description: Sc is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten equivalent Sc atoms. There are eight shorter (3.19 Å) and two longer (3.36 Å) Sc–Sc bond lengths.
DOI: 10.17188/1736742
title: Materials Data on Yb3Mg by Materials Project

description: MgYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with eight equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent YbYb8Mg4 cuboctahedra, corners with eight equivalent MgYb12 cuboctahedra, edges with twenty-four YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.68 Å.
DOI: 10.17188/1736743
title: Materials Data on P2W7O25 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: 10.17188/1736744
title: Materials Data on NaLaAg2 by Materials Project

description: NaLaAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLaAg2 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 2.57 Å. La is bonded in a linear geometry to two equivalent Ag atoms. Both La–Ag bond lengths are 2.91 Å. Ag is bonded in a linear geometry to one Na and one La atom.
DOI: 10.17188/1736745
title: Materials Data on LiFeF3 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: 10.17188/1736747
title: Materials Data on AlB2Pb6(OF)7 by Materials Project

description: AlB2Pb6(OF)7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.91 Å. There is four shorter (1.86 Å) and one longer (1.90 Å) Al–F bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three F1- atoms. There are two shorter (2.51 Å) and two longer (2.74 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.65–2.72 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.20 Å. There are a spread of Pb–F bond distances ranging from 2.71–2.98 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.27 Å) and one longer (2.45 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.37–2.97 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.57 Å. There are one shorter (2.32 Å) and one longer (2.76 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and three Pb2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms.
DOI: 10.17188/1736749
title: Materials Data on Sc5(GeN3)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: 10.17188/1736750
title: Materials Data on K2LiCuF6 by Materials Project

description: K2LiCuF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CuF6 octahedra. All K–F bond lengths are 2.86 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.11 Å. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 1.94 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Cu3+ atom.
DOI: 10.17188/1736751
title: Materials Data on HfGaNi by Materials Project

description: HfNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.75 Å) Hf–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.96 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.57 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Ni atoms.
DOI: 10.17188/1736752
title: Materials Data on NaCa2V3(CoO6)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: 10.17188/1736754
title: Materials Data on YMnCrO5 by Materials Project

description: YCrMnO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.48 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr5+ and one Mn2+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Cr5+, and one Mn2+ atom.
DOI: 10.17188/1736755
title: Materials Data on SrCa7Mn7CrO23 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: 10.17188/1736756
title: Materials Data on Li4TiMn5O12 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: 10.17188/1736757
title: Materials Data on OsPt3 by Materials Project

description: Pt3Os crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three platinum molecules and three Pt2Os sheets oriented in the (0, 0, 1) direction. In each Pt2Os sheet, Os2- is bonded to six equivalent Os2- and six equivalent Pt+0.67+ atoms to form a mixture of edge, corner, and face-sharing OsOs6Pt6 cuboctahedra. All Os–Os bond lengths are 2.79 Å. All Os–Pt bond lengths are 2.72 Å. Pt+0.67+ is bonded in a 3-coordinate geometry to three equivalent Os2- atoms.
DOI: 10.17188/1736758
title: Materials Data on PrAsPd by Materials Project

description: PrPdAs is hexagonal omega structure-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of edge and face-sharing PrAs6Pd6 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Pr–As bond distances ranging from 3.21–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. As is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent As atoms. There are two shorter (2.54 Å) and one longer (2.78 Å) As–As bond lengths.