cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716426
title: Materials Data on Dy2Y2O5 by Materials Project

description: Dy2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Dy–O bond lengths are 2.39 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent O atoms. All Dy–O bond lengths are 2.76 Å. Y is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Y–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Dy and two equivalent Y atoms to form ODy2Y2 tetrahedra that share corners with two equivalent ODy4Y2 octahedra, corners with ten equivalent ODy2Y2 tetrahedra, and edges with five equivalent ODy2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to four equivalent Dy and two equivalent Y atoms to form ODy4Y2 octahedra that share corners with four equivalent ODy4Y2 octahedra, corners with eight equivalent ODy2Y2 tetrahedra, and edges with four equivalent ODy4Y2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716427
title: Materials Data on Li2Fe2Si2O9 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: 10.17188/1716428
title: Materials Data on GdFe3(BO3)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: 10.17188/1716429
title: Materials Data on CeGa2Ni3 by Materials Project

description: CeNi3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.31 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms to form distorted NiCe4Ga4Ni4 cuboctahedra that share corners with eight equivalent NiCe4Ga4Ni4 cuboctahedra, corners with eight equivalent GaCe4Ga2Ni6 cuboctahedra, edges with two equivalent NiCe4Ga4Ni4 cuboctahedra, edges with eight equivalent GaCe4Ga2Ni6 cuboctahedra, faces with two equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with eight equivalent GaCe4Ga2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, five Ni, and four equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (2.95 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. Ga is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form GaCe4Ga2Ni6 cuboctahedra that share corners with four equivalent NiCe4Ga4Ni4 cuboctahedra, corners with twelve equivalent GaCe4Ga2Ni6 cuboctahedra, edges with four equivalent NiCe4Ga4Ni4 cuboctahedra, edges with six equivalent GaCe4Ga2Ni6 cuboctahedra, faces with four equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with six equivalent GaCe4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.59 Å.
DOI: 10.17188/1716430
title: Materials Data on Li3V2F9 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: 10.17188/1716431
title: Materials Data on UNbN2 by Materials Project

description: UNbN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent UN7 pentagonal bipyramids, corners with three equivalent NbN5 trigonal bipyramids, edges with four equivalent UN7 pentagonal bipyramids, edges with seven equivalent NbN5 trigonal bipyramids, and faces with two equivalent UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.35–2.52 Å. Nb2+ is bonded to five N3- atoms to form NbN5 trigonal bipyramids that share corners with three equivalent UN7 pentagonal bipyramids, corners with four equivalent NbN5 trigonal bipyramids, edges with seven equivalent UN7 pentagonal bipyramids, and edges with two equivalent NbN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.18–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U4+ and two equivalent Nb2+ atoms to form a mixture of edge, face, and corner-sharing NU4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. In the second N3- site, N3- is bonded to three equivalent U4+ and three equivalent Nb2+ atoms to form a mixture of edge, face, and corner-sharing NU3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 17–57°.
DOI: 10.17188/1716432
title: Materials Data on FeAs3O17 by Materials Project

description: (FeAs3O10)2(O2)7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of fourteen molecular oxygen molecules and four FeAs3O10 ribbons oriented in the (1, 0, 0) direction. In each FeAs3O10 ribbon, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.33 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of As–O bond distances ranging from 1.66–1.84 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.67–1.88 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.68–1.87 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a water-like geometry to one Fe and one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two As atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Fe and two As atoms. In the seventh O site, O is bonded in a single-bond geometry to one As atom. In the eighth O site, O is bonded in a water-like geometry to one Fe and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1716433
title: Materials Data on NpTl2F6 by Materials Project

description: NpTl2F6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.47 Å. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.91–3.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Np4+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Np4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Np4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1716434
title: Materials Data on CdNCl3 by Materials Project

description: NCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdCl2 ribbons oriented in the (1, 0, 0) direction and four NCl ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded to five Cl1- atoms to form distorted edge-sharing CdCl5 trigonal bipyramids. There are a spread of Cd–Cl bond distances ranging from 2.49–2.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In each NCl ribbon, N1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms.
DOI: 10.17188/1716435
title: Materials Data on Li4Ti3VO8 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: 10.17188/1716436
title: Materials Data on Li4Ti4V4NiO18 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: 10.17188/1716437
title: Materials Data on V6SiGe by Materials Project

description: V6GeSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ge, and two equivalent Si atoms. There are one shorter (2.32 Å) and one longer (2.42 Å) V–V bond lengths. Both V–Ge bond lengths are 2.66 Å. Both V–Si bond lengths are 2.64 Å. Ge is bonded to twelve equivalent V atoms to form GeV12 cuboctahedra that share edges with six equivalent GeV12 cuboctahedra and faces with eight equivalent SiV12 cuboctahedra. Si is bonded to twelve equivalent V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra and faces with eight equivalent GeV12 cuboctahedra.
DOI: 10.17188/1716438
title: Materials Data on Mn2Cr3O12 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: 10.17188/1716439
title: Materials Data on Gd2W4O15 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: 10.17188/1716440
title: Materials Data on Ho2Ni(B2O5)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: 10.17188/1716441
title: Materials Data on TlIn3Se4 by Materials Project

description: TlIn3Se4 is I4/mcm-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In+2.33+ site, In+2.33+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.52 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.33+ atoms.
DOI: 10.17188/1716442
title: Materials Data on CsTiS2 by Materials Project

description: CsTiS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six S2- atoms. There are three shorter (3.36 Å) and three longer (3.45 Å) Cs–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Ti3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SCs3Ti3 octahedra.
DOI: 10.17188/1716443
title: Materials Data on Na2WO12 by Materials Project

description: Na2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 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 2.27–2.65 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.51 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the ninth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, one W, and one O atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom.
DOI: 10.17188/1716444
title: Materials Data on K4Zn(WO4)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: 10.17188/1716446
title: Materials Data on Mn6O11F 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: 10.17188/1716447
title: Materials Data on Nd2MnP2O by Materials Project

description: Nd2MnP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2MnP2O ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The Nd–P bond length is 2.96 Å. The Nd–O bond length is 2.11 Å. Mn2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Mn–P bond lengths are 2.36 Å. P3- is bonded in a linear geometry to one Nd3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1716448
title: Materials Data on Ac2AgPb by Materials Project

description: Ac2AgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Pb atoms. All Ac–Ag bond lengths are 3.54 Å. All Ac–Pb bond lengths are 3.54 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1716449
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (1, 0, 0) direction. there are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the second C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.61 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.48 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å.
DOI: 10.17188/1716450
title: Materials Data on Cs2GaAuBr6 by Materials Project

description: Cs2AuGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.88 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.83 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.65 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Ga3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1716451
title: Materials Data on Rb7(FeO4)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: 10.17188/1716452
title: Materials Data on Lu(VFe5)2 by Materials Project

description: Lu(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Lu–V bond lengths are 3.02 Å. There are a spread of Lu–Fe bond distances ranging from 2.99–3.20 Å. V is bonded in a 10-coordinate geometry to one Lu, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.57–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.