cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704725
title: Materials Data on Bi4Te2Br2O9 by Materials Project

description: Bi4Te2O9Br2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Bi4Te2O9Br2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.32 Å. There are two shorter (3.32 Å) and two longer (3.33 Å) Bi–Br bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Bi–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.88 Å) and four longer (2.16 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four Bi3+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1704726
title: Materials Data on HgNO4 by Materials Project

description: HgONO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitric acid molecules and two HgO ribbons oriented in the (0, 1, 0) direction. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.01 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.
DOI: 10.17188/1704727
title: Materials Data on TiGeRu by Materials Project

description: TiRuGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Ti–Ru bond distances ranging from 2.75–2.90 Å. There are four shorter (2.71 Å) and one longer (2.94 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ru and five Ge atoms. Both Ti–Ru bond lengths are 2.88 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the third Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Ti–Ru bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.68–2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Ti and four Ge atoms. All Ru–Ge bond lengths are 2.53 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Ru atoms.
DOI: 10.17188/1704728
title: Materials Data on MgPd3 by Materials Project

description: MgPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.83 Å) Mg–Pd bond lengths. Pd is bonded in a distorted see-saw-like geometry to four equivalent Mg atoms.
DOI: 10.17188/1704729
title: Materials Data on Ba6Mn5O16 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: 10.17188/1704730
title: Materials Data on Li4MnFe5O12 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: 10.17188/1704731
title: Materials Data on Fe(SeO3)2 by Materials Project

description: Fe(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Se5+ atom.
DOI: 10.17188/1704732
title: Materials Data on OsN2 by Materials Project

description: OsN2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with twelve equivalent OsN6 octahedra and corners with six equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Os–N bond lengths are 2.11 Å. N3- is bonded to three equivalent Os6+ and one N3- atom to form NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra and corners with fifteen equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.42 Å.
DOI: 10.17188/1704733
title: Materials Data on V2P2O7 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: 10.17188/1704734
title: Materials Data on YMgAl4 by Materials Project

description: MgYAl4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Y, and twelve Al atoms. All Mg–Mg bond lengths are 3.36 Å. The Mg–Y bond length is 3.31 Å. There are three shorter (3.15 Å) and nine longer (3.23 Å) Mg–Al bond lengths. Y is bonded in a 12-coordinate geometry to one Mg, three equivalent Y, and twelve Al atoms. All Y–Y bond lengths are 3.42 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, and faces with twenty AlY6Al6 cuboctahedra. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded to six equivalent Y and six equivalent Al atoms to form AlY6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlY6Al6 cuboctahedra, and faces with twenty AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded to three equivalent Mg, three equivalent Y, and six Al atoms to form AlY3Mg3Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra, edges with six equivalent AlY3Mg3Al6 cuboctahedra, and faces with eighteen AlMg6Al6 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths.
DOI: 10.17188/1704736
title: Materials Data on ErInPt2 by Materials Project

description: ErPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Er–Pt bond lengths are 2.93 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Er3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.93 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1704737
title: Materials Data on Sr(YSe2)2 by Materials Project

description: Sr(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.22–3.54 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.83–2.92 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Y3+ atoms.
DOI: 10.17188/1704738
title: Materials Data on LuF3 by Materials Project

description: LuF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.11–2.32 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1704739
title: Materials Data on LuBPt2 by Materials Project

description: LuPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Lu3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of distorted face, edge, and corner-sharing LuB4Pt8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.09 Å) Lu–Pt bond lengths. All Lu–B bond lengths are 2.96 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Lu3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.08 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Pt atoms.
DOI: 10.17188/1704741
title: Materials Data on CaSiN2 by Materials Project

description: CaSiN2 is Esseneite-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.87 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.77 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1704742
title: Materials Data on Ca4PtN4 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: 10.17188/1704743
title: Materials Data on HfMnF6 by Materials Project

description: HfMnF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–F bond lengths are 2.01 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.14 Å. F1- is bonded in a linear geometry to one Hf4+ and one Mn2+ atom.
DOI: 10.17188/1704745
title: Materials Data on Li2VOF4 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: 10.17188/1704746
title: Materials Data on LiMn(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: 10.17188/1704747
title: Materials Data on Sr(ErSe2)2 by Materials Project

description: Sr(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Er–Se bond distances ranging from 2.82–2.88 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Er–Se bond distances ranging from 2.80–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Er3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Er3 trigonal bipyramids.
DOI: 10.17188/1704749
title: Materials Data on K2CoPb(NO2)6 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: 10.17188/1704750
title: Materials Data on Mg2GaHg by Materials Project

description: Mg2HgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2HgGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Hg and one Ga atom. The Mg–Hg bond length is 2.79 Å. The Mg–Ga bond length is 2.61 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1704751
title: Materials Data on LiSiAg2 by Materials Project

description: LiAg2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Ag+1.50+ atoms. All Li–Ag bond lengths are 2.73 Å. Ag+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ag–Si bond lengths are 2.73 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ag+1.50+ atoms.
DOI: 10.6084/m9.figshare.13286621
title: Supporting information and data for: A. Dhungana & E.G Mitchell 2021, Facilitating corals in an early Silurian deep-water assemblage

description: DHUNGANA, A. and MITCHELL, E. G. 2021. Dhungana& Mitchell: Facilitating corals in an early Silurian deep-waterassemblage. Figshare. https://doi.org/10.6084/m9.figshare.13286621
DOI: 10.17188/1704752
title: Materials Data on VF4 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: 10.6084/m9.figshare.13286621.v2
title: Supplementary data: A. Dhungana & E.G Mitchell 2021, Facilitating corals in an early Silurian deep-water assemblage

description: DHUNGANA, A. and MITCHELL, E. G. 2021. Dhungana& Mitchell: Facilitating corals in an early Silurian deep-waterassemblage. Figshare. https://doi.org/10.6084/m9.figshare.13286621
DOI: 10.17188/1704753
title: Materials Data on PuReB4 by Materials Project

description: PuReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.66–2.79 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.30–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Pu3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1704754
title: Materials Data on Na11(WO3)16 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: 10.17188/1704755
title: Materials Data on Cs2KBiCl6 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: 10.17188/1704757
title: Materials Data on Fe2CuNiPt4 by Materials Project

description: Fe2Pt4NiCu crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. All Fe–Pt bond lengths are 2.68 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are four shorter (2.66 Å) and four longer (2.69 Å) Fe–Pt bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Cu1+ atoms to form distorted PtCu4Ni4Pt4 cuboctahedra that share corners with twelve PtCu4Ni4Pt4 cuboctahedra, edges with eight PtFe4Ni4Pt4 cuboctahedra, and faces with ten PtCu4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. All Pt–Cu bond lengths are 2.69 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Fe+2.50+, four equivalent Pt2-, and four equivalent Ni2+ atoms to form a mixture of distorted edge, corner, and face-sharing PtFe4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.68 Å. In the third Pt2- site, Pt2- is bonded to eight Fe+2.50+ and four equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtFe8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. In the fourth Pt2- site, Pt2- is bonded to four equivalent Fe+2.50+, four equivalent Pt2-, and four equivalent Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing PtFe4Cu4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Cu bond lengths are 2.70 Å. Ni2+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. Cu1+ is bonded in a distorted body-centered cubic geometry to eight Pt2- atoms.