cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733440
title: Materials Data on Li2Cr2FeSbO8 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: 10.17188/1733441
title: Materials Data on NaCl by Materials Project

description: NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.89 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.
DOI: 10.17188/1733442
title: Materials Data on PmGaPd2 by Materials Project

description: PmPd2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Pm–Pd bond lengths are 2.92 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.92 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1733443
title: Materials Data on ZnCr4(CuO4)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: 10.17188/1733444
title: Materials Data on Er11Ge10 by Materials Project

description: Er11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ErGe7 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.77–3.42 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1733445
title: Materials Data on Sm2Se3O20 by Materials Project

description: Sm2Se3O20 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sm2Se3O20 sheets oriented in the (0, 1, 0) direction. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Sm atom. In the fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sm atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom.
DOI: 10.17188/1733446
title: Materials Data on Mn3I by Materials Project

description: Mn3I is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Mn–I bond lengths are 2.77 Å. I is bonded to twelve equivalent Mn atoms to form a mixture of corner and face-sharing IMn12 cuboctahedra.
DOI: 10.17188/1733448
title: Materials Data on Fe4OF7 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: 10.17188/1733449
title: Materials Data on GaGeS4 by Materials Project

description: Ge(Ga)S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three equivalent GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are five inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.
DOI: 10.17188/1733450
title: Materials Data on FeAsO4 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: 10.17188/1733451
title: Materials Data on NaNbWO7 by Materials Project

description: NaNbWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–38°. There is four shorter (1.93 Å) and two longer (1.97 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms.
DOI: 10.17188/1733452
title: Materials Data on NbFeO4 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: 10.17188/1733453
title: Materials Data on KFe2(MoO5)2 by Materials Project

description: KFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.72 Å) and two longer (3.01 Å) K–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one K, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms.
DOI: 10.17188/1733455
title: Materials Data on CuC32(NF2)8 by Materials Project

description: Cu(CN)8(C)8(CF)16 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and one Cu(CN)8 cluster. In the Cu(CN)8 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.97 Å. There are four inequivalent C+1.19+ sites. In the first C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. In the second C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. In the fourth C+1.19+ site, C+1.19+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cu2+ and two C+1.19+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Cu2+ and two C+1.19+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.19+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.19+ atoms.
DOI: 10.17188/1733456
title: Materials Data on Li2CoSn(PO4)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: 10.17188/1733457
title: Materials Data on BiRu3(CO)9 by Materials Project

description: (Ru)3Bi(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bismuth molecules, eighteen formaldehyde molecules, and six ruthenium molecules.
DOI: 10.17188/1733458
title: Materials Data on InAg3(CN)6 by Materials Project

description: In(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one indium molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.04 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
DOI: 10.17188/1733459
title: Materials Data on K2InGaBr6 by Materials Project

description: K2InGaBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent InBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.00 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.93 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one Ga3+ atom.
DOI: 10.17188/1733460
title: Materials Data on YScZn2 by Materials Project

description: YScZn2 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 eight equivalent Zn atoms. All Y–Zn bond lengths are 3.01 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 3.01 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Sc atoms.
DOI: 10.17188/1733461
title: Materials Data on Eu3Tc by Materials Project

description: Eu3Tc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Eu and four equivalent Tc atoms to form distorted EuEu4Tc4 cuboctahedra that share corners with eight equivalent TcEu12 cuboctahedra, corners with sixteen EuEu4Tc4 cuboctahedra, edges with four equivalent TcEu12 cuboctahedra, edges with sixteen EuEu4Tc4 cuboctahedra, and faces with six equivalent EuEu4Tc4 cuboctahedra. All Eu–Eu bond lengths are 3.41 Å. All Eu–Tc bond lengths are 3.41 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent Tc atoms to form EuEu8Tc4 cuboctahedra that share corners with eight equivalent TcEu12 cuboctahedra, corners with twenty EuEu4Tc4 cuboctahedra, edges with sixteen EuEu4Tc4 cuboctahedra, faces with four equivalent EuEu8Tc4 cuboctahedra, and faces with six equivalent TcEu12 cuboctahedra. All Eu–Tc bond lengths are 3.49 Å. Tc is bonded to twelve Eu atoms to form TcEu12 cuboctahedra that share corners with four equivalent TcEu12 cuboctahedra, corners with twenty-four EuEu4Tc4 cuboctahedra, edges with eight equivalent EuEu4Tc4 cuboctahedra, edges with eight equivalent TcEu12 cuboctahedra, faces with four equivalent TcEu12 cuboctahedra, and faces with six equivalent EuEu8Tc4 cuboctahedra.
DOI: 10.17188/1733462
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two MgIn2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Mg–In bond lengths are 3.19 Å. In is bonded to four equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing InMg4 cuboctahedra.
DOI: 10.17188/1733463
title: Materials Data on LiMn3Al2(HO2)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: 10.17188/1733464
title: Materials Data on Ce(Al5Fe)2 by Materials Project

description: Al10Fe2Ce crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Ce–Fe bond lengths are 3.41 Å. There are a spread of Ce–Al bond distances ranging from 3.12–3.62 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.52–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, two equivalent Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.02 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.75 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Fe, and eight Al atoms. There are one shorter (2.70 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1733465
title: Materials Data on Nb2Br5 by Materials Project

description: Nb2Br5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Nb2Br5 ribbons oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six Br1- atoms to form a mixture of edge, corner, and face-sharing NbBr6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Br bond distances ranging from 2.64–2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1733466
title: Materials Data on SmVSb3 by Materials Project

description: SmVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.22–3.29 Å. V5+ is bonded in a distorted pentagonal planar geometry to five Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.70–2.79 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one V5+ atom. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to two equivalent Sm3+ and two equivalent V5+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to one Sm3+ and two equivalent V5+ atoms.
DOI: 10.17188/1733467
title: Materials Data on CdH14C8(NO3)2 by Materials Project

description: CdC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CdC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to three C+0.25+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom.