cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700306
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Hf atoms to form MgHf8Mg4 cuboctahedra that share corners with eight equivalent HfHf4Mg8 cuboctahedra, corners with ten equivalent MgHf8Mg4 cuboctahedra, edges with six equivalent MgHf8Mg4 cuboctahedra, edges with twelve equivalent HfHf4Mg8 cuboctahedra, faces with eight equivalent HfHf4Mg8 cuboctahedra, and faces with twelve equivalent MgHf8Mg4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Hf bond distances ranging from 3.08–3.12 Å. Hf is bonded to eight equivalent Mg and four equivalent Hf atoms to form HfHf4Mg8 cuboctahedra that share corners with eight equivalent MgHf8Mg4 cuboctahedra, corners with ten equivalent HfHf4Mg8 cuboctahedra, edges with six equivalent HfHf4Mg8 cuboctahedra, edges with twelve equivalent MgHf8Mg4 cuboctahedra, faces with eight equivalent MgHf8Mg4 cuboctahedra, and faces with twelve equivalent HfHf4Mg8 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf–Hf bond lengths.
DOI: 10.17188/1700307
title: Materials Data on Sr4CaLaTl2(Cu2O7)2 by Materials Project

description: Sr4CaLaTl2(Cu2O7)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.78 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.50 Å. Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.28 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.71 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Sr2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one La3+, and two equivalent Cu+2.25+ atoms.
DOI: 10.17188/1700308
title: Materials Data on Tb2CrGe4 by Materials Project

description: Tb2CrGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to one Cr and ten Ge atoms. The Tb–Cr bond length is 3.01 Å. There are a spread of Tb–Ge bond distances ranging from 3.12–3.20 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.16–3.30 Å. Cr is bonded in a 5-coordinate geometry to one Tb and five Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.27–2.38 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Cr, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.75 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tb and two equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a distorted bent 150 degrees geometry to four Tb and two equivalent Cr atoms.
DOI: 10.17188/1700310
title: Materials Data on TaCr3(AgS4)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: 10.17188/1700311
title: Materials Data on MnNb4FeO12 by Materials Project

description: Nb4MnFeO12 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Fe2+ atom.
DOI: 10.17188/1700312
title: Materials Data on DyTaOs2 by Materials Project

description: DyTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Dy–Os bond lengths are 2.84 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Ta–Os bond lengths are 2.84 Å. Os is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Ta atoms.
DOI: 10.17188/1700313
title: Materials Data on MgAs by Materials Project

description: MgAs crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are a spread of Mg–As bond distances ranging from 2.72–2.91 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are a spread of Mg–As bond distances ranging from 2.71–2.91 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to six Mg2+ atoms to form distorted corner-sharing AsMg6 pentagonal pyramids. In the second As2- site, As2- is bonded in a 7-coordinate geometry to six Mg2+ and one As2- atom. The As–As bond length is 2.54 Å.
DOI: 10.17188/1700314
title: Materials Data on PrCuSi by Materials Project

description: PrCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing PrSi6 pentagonal pyramids. All Pr–Si bond lengths are 3.18 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1700315
title: Materials Data on Lu6Al43V4 by Materials Project

description: Lu6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one V, and fifteen Al atoms. The Lu–Lu bond length is 3.43 Å. The Lu–V bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.44 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VLu2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.84 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Lu and ten Al atoms to form distorted VLu2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.58–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VLu2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlLu3Al9 cuboctahedra, and faces with three equivalent VLu2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Lu, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one V, and nine Al atoms. Both Al–Al bond lengths are 2.98 Å.
DOI: 10.17188/1700316
title: Materials Data on H2C4(OF2)3 by Materials Project

description: CHO2CHO(CF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four formic acid molecules, and four methanol molecules.
DOI: 10.17188/1700317
title: Materials Data on NiBiO3 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: 10.17188/1700318
title: Materials Data on Co3SbO8 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: 10.17188/1700319
title: Materials Data on Li3Cr(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: 10.17188/1700320
title: Materials Data on Mg(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: 10.17188/1700321
title: Materials Data on Co7SiN6 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: 10.17188/1700322
title: Materials Data on SrLi2Si by Materials Project

description: SrLi2Si is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two strontium molecules and two Li2Si clusters. In each Li2Si cluster, Li1+ is bonded in a single-bond geometry to one Si4- atom. The Li–Si bond length is 2.45 Å. Si4- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1700323
title: Materials Data on LiMn2Si2O7 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: 10.17188/1700324
title: Materials Data on Li3Co2(CO3)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: 10.17188/1700325
title: Materials Data on LiTbGe by Materials Project

description: LiTbGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.78 Å) Li–Ge bond lengths. Tb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.99 Å) and four longer (3.02 Å) Tb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Tb atoms.
DOI: 10.17188/1700326
title: Materials Data on NiPH16NO10 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: 10.17188/1700327
title: Materials Data on GdInCu4 by Materials Project

description: GdInCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Gd–Cu bond lengths are 3.02 Å. All Gd–In bond lengths are 3.15 Å. Cu is bonded to three equivalent Gd, six equivalent Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuGd3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. All Cu–In bond lengths are 3.02 Å. In is bonded in a 4-coordinate geometry to four equivalent Gd and twelve equivalent Cu atoms.
DOI: 10.17188/1700329
title: Materials Data on Y2PdPt by Materials Project

description: Y2PtPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PtPd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pt and one Pd atom. The Y–Pt bond length is 2.58 Å. The Y–Pd bond length is 2.60 Å. Pt is bonded in a linear geometry to two equivalent Y atoms. Pd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1700330
title: Materials Data on EuAlAg4 by Materials Project

description: EuAg4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to fifteen Ag and three equivalent Al atoms. There are three shorter (3.36 Å) and twelve longer (3.65 Å) Eu–Ag bond lengths. All Eu–Al bond lengths are 3.36 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Eu and six equivalent Ag atoms to form distorted AgEu3Ag6 cuboctahedra that share corners with eighteen AgEu3Ag6 cuboctahedra, edges with twelve equivalent AgEu4Al2Ag6 cuboctahedra, and faces with eight AgEu3Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.79 Å. In the second Ag site, Ag is bonded to four equivalent Eu, six Ag, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing AgEu4Al2Ag6 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.97 Å) Ag–Ag bond lengths. Both Ag–Al bond lengths are 2.75 Å. Al is bonded in a 12-coordinate geometry to three equivalent Eu and six equivalent Ag atoms.
DOI: 10.5517/ccdc.csd.cc1q3814
title: CCDC 1582055: Experimental Crystal Structure Determination

description: Related Article: Amr H. Moustafa, Walaa W. Ahmed, Ahmed Khodairy, Ahmed F. Mabied, Ahmed Moustafa, Mohamed F. El-Sayed|2021|J.Mol.Struct.|1230|129888|doi:10.1016/j.molstruc.2021.129888
DOI: 10.17188/1700331
title: Materials Data on ScH7(NO5)2 by Materials Project

description: ScNH7O7NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ScNH7O7 cluster. In the ScNH7O7 cluster, Sc3+ is bonded to seven O2- atoms to form edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms.
DOI: 10.17188/1700332
title: Materials Data on Co(Bi5O8)5 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: 10.17188/1700333
title: Materials Data on Al2O3 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: 10.17188/1700335
title: Materials Data on CF by Materials Project

description: CF crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules. C is bonded in a distorted single-bond geometry to one F atom. The C–F bond length is 1.36 Å. F is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1700336
title: Materials Data on Li3Cr3FeO8 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: 10.17188/1700337
title: Materials Data on NaMo2P3O13 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: 10.17188/1700338
title: Materials Data on Ca(GePt)2 by Materials Project

description: Ca(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.24–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.39 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Pt atoms. In the second Ge site, Ge is bonded to four equivalent Ca and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing GeCa4Pt4 tetrahedra.