cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662292
title: Materials Data on MnCoO3 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: 10.17188/1662293
title: Materials Data on Ce2InCu2 by Materials Project

description: Ce2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Ce–Cu bond lengths. All Ce–In bond lengths are 3.40 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 3.06 Å. In is bonded to eight equivalent Ce and four equivalent Cu atoms to form a mixture of face and corner-sharing InCe8Cu4 cuboctahedra.
DOI: 10.17188/1662294
title: Materials Data on Li5V3P8O29 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: 10.17188/1662295
title: Materials Data on Na2TaHgF6 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: 10.17188/1662297
title: Materials Data on B10H13Br by Materials Project

description: (BH)4B3H5B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Br clusters, and four B3H5 clusters. In each B3H4Br cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Br1- atom. Both B–H bond lengths are 1.37 Å. The B–Br bond length is 1.94 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Br1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.
DOI: 10.17188/1662301
title: Materials Data on Li2MnF6 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: 10.17188/1662303
title: Materials Data on Cu3BO5 by Materials Project

description: Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.74 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded to four Cu+2.33+ atoms to form distorted corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.33+ and one B3+ atom.
DOI: 10.17188/1662305
title: Materials Data on ZnSb2Cl2O3 by Materials Project

description: ZnSb2O3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two ZnSb2O3Cl2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded in a 4-coordinate geometry to two equivalent O2- and two Cl1- atoms. Both Zn–O bond lengths are 2.11 Å. Both Zn–Cl bond lengths are 2.25 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1662306
title: Materials Data on Rb3IO5 by Materials Project

description: Rb3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.70–2.87 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Rb and one I atom to form distorted edge-sharing ORb5I octahedra. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent RbO5 square pyramids.
DOI: 10.17188/1662310
title: Materials Data on Pu2OF by Materials Project

description: Pu2OF crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one Pu2OF ribbon oriented in the (0, 0, 1) direction. Pu is bonded in a linear geometry to one O and one F atom. The Pu–O bond length is 2.06 Å. The Pu–F bond length is 2.31 Å. O is bonded in a linear geometry to two equivalent Pu atoms. F is bonded in a linear geometry to two equivalent Pu atoms.
DOI: 10.17188/1662312
title: Materials Data on Ga3Pb by Materials Project

description: Ga3Pb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ga and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing GaGa4Pb4 tetrahedra. All Ga–Ga bond lengths are 3.12 Å. All Ga–Pb bond lengths are 3.12 Å. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.
DOI: 10.17188/1662313
title: Materials Data on V2O5 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: 10.17188/1662314
title: Materials Data on Lu(Mo3S4)2 by Materials Project

description: LuMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.64 Å) and six longer (2.98 Å) Lu–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Lu3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Lu3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1662315
title: Materials Data on Na5Sc(C2O7)2 by Materials Project

description: Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.
DOI: 10.17188/1662316
title: Materials Data on LiCoP2O7 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: 10.17188/1662317
title: Materials Data on LiMnIr2 by Materials Project

description: LiMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMnIr2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ir atoms. Both Li–Ir bond lengths are 2.67 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.05 Å. Ir is bonded in a linear geometry to one Li and one Mn atom.
DOI: 10.17188/1662318
title: Materials Data on Li2MnOF3 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: 10.17188/1662319
title: Materials Data on TiV2O7 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: 10.17188/1662320
title: Materials Data on CsFeNiF6 by Materials Project

description: CsNiFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.12–3.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.93 Å) and two longer (2.00 Å) Fe–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are two shorter (2.00 Å) and four longer (2.05 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Ni2+ atom.
DOI: 10.17188/1662321
title: Materials Data on Fe3O5F 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: 10.17188/1662322
title: Materials Data on Mg16Al12P by Materials Project

description: Mg16Al12P crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, twelve Al, and one P atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.27 Å. The Mg–P bond length is 2.70 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one P atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.12 Å. The Mg–P bond length is 3.01 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.09 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.12 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one P atom. There are one shorter (2.72 Å) and one longer (2.75 Å) Al–Al bond lengths. The Al–P bond length is 2.91 Å. P is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.
DOI: 10.17188/1662323
title: Materials Data on VNi3 by Materials Project

description: Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V and eight equivalent Ni atoms to form VV4Ni8 cuboctahedra that share corners with four equivalent VV4Ni8 cuboctahedra, corners with eight equivalent NiNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with eight equivalent VV4Ni8 cuboctahedra, and faces with ten NiV4Ni8 cuboctahedra. All V–V bond lengths are 2.52 Å. All V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VV4Ni8 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with four equivalent VV4Ni8 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with four equivalent NiNi12 cuboctahedra, corners with eight equivalent VV4Ni8 cuboctahedra, edges with eight equivalent VV4Ni8 cuboctahedra, edges with sixteen equivalent NiV4Ni8 cuboctahedra, faces with two equivalent VV4Ni8 cuboctahedra, and faces with sixteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1662324
title: Materials Data on NdHgAu2 by Materials Project

description: NdAu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Hg atoms. All Au–Hg bond lengths are 3.09 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1662325
title: Materials Data on Li2Cr3(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: 10.17188/1662326
title: Materials Data on Ba2GdReO6 by Materials Project

description: Ba2GdReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.29 Å) and two longer (2.30 Å) Gd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Re–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom.
DOI: 10.17188/1662327
title: Materials Data on Dy3(P3Pd10)2 by Materials Project

description: Dy3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to sixteen Pd atoms to form distorted DyPd16 tetrahedra that share edges with six equivalent DyPd16 tetrahedra and faces with four equivalent DyP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Dy–Pd bond lengths. In the second Dy site, Dy is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing DyP6Pd12 cuboctahedra. All Dy–Pd bond lengths are 3.00 Å. All Dy–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Dy, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Dy, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.00 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Dy and eight Pd atoms.
DOI: 10.17188/1662328
title: Materials Data on Rb2Li4UO6 by Materials Project

description: Rb2Li4UO6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.71 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share faces with two equivalent UO6 octahedra. All Li–O bond lengths are 2.45 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share faces with two equivalent LiO6 octahedra. All U–O bond lengths are 2.09 Å. O2- is bonded in a 5-coordinate geometry to one Rb1+, three Li1+, and one U6+ atom.