cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728340
title: Materials Data on HoAlFe by Materials Project

description: HoFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Fe, and five Al atoms. There are a spread of Ho–Ho bond distances ranging from 3.18–3.28 Å. There are a spread of Ho–Fe bond distances ranging from 3.09–3.18 Å. All Ho–Al bond lengths are 3.13 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Fe, and seven Al atoms. There are a spread of Ho–Fe bond distances ranging from 3.02–3.27 Å. There are a spread of Ho–Al bond distances ranging from 3.05–3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ho, two equivalent Fe, and four Al atoms to form distorted FeHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al2Fe4 cuboctahedra, corners with eight AlHo6Fe6 cuboctahedra, edges with six equivalent FeHo6Al4Fe2 cuboctahedra, faces with eight FeHo6Al4Fe2 cuboctahedra, and faces with twelve AlHo6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.59–2.74 Å. In the second Fe site, Fe is bonded to six Ho, four Fe, and two equivalent Al atoms to form FeHo6Al2Fe4 cuboctahedra that share corners with eight FeHo6Al4Fe2 cuboctahedra, corners with ten AlHo6Al4Fe2 cuboctahedra, edges with two equivalent FeHo6Al2Fe4 cuboctahedra, edges with four equivalent AlHo6Al4Fe2 cuboctahedra, faces with eight AlHo6Fe6 cuboctahedra, and faces with ten FeHo6Al4Fe2 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and one longer (2.77 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Ho and six Fe atoms to form AlHo6Fe6 cuboctahedra that share corners with four equivalent FeHo6Al4Fe2 cuboctahedra, corners with fourteen AlHo6Fe6 cuboctahedra, edges with six AlHo6Fe6 cuboctahedra, faces with four equivalent AlHo6Al4Fe2 cuboctahedra, and faces with fourteen FeHo6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Ho, two equivalent Fe, and four Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with eight AlHo6Fe6 cuboctahedra, corners with ten FeHo6Al4Fe2 cuboctahedra, edges with two equivalent AlHo6Al4Fe2 cuboctahedra, edges with four equivalent FeHo6Al2Fe4 cuboctahedra, faces with eight FeHo6Al4Fe2 cuboctahedra, and faces with ten AlHo6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–2.76 Å. In the third Al site, Al is bonded to six Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with six AlHo6Fe6 cuboctahedra, corners with twelve FeHo6Al4Fe2 cuboctahedra, edges with six AlHo6Fe6 cuboctahedra, faces with eight equivalent AlHo6Al4Fe2 cuboctahedra, and faces with ten FeHo6Al4Fe2 cuboctahedra.
DOI: 10.17188/1728341
title: Materials Data on CdIn2(SeS)2 by Materials Project

description: CdIn2S2Se2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd–Se bond lengths are 2.63 Å. In3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form InSe3S3 octahedra that share corners with six CdS4 tetrahedra and edges with six equivalent InSe3S3 octahedra. All In–Se bond lengths are 2.77 Å. All In–S bond lengths are 2.68 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids. S2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three equivalent In3+ atoms.
DOI: 10.17188/1728342
title: Materials Data on LiTiMnO4 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: 10.17188/1728343
title: Materials Data on LiFe2OF5 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: 10.17188/1728344
title: Materials Data on K2PrAgBr6 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: 10.17188/1728345
title: Materials Data on GaFe2Co by Materials Project

description: Fe2CoGa is Heusler-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe, six equivalent Co, and four equivalent Ga atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Co bond lengths are 2.86 Å. All Fe–Ga bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Fe–Co bond lengths are 2.47 Å. Co is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1728346
title: Materials Data on SrCa7Mn8O22 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: 10.17188/1728347
title: Materials Data on CsH3(SO4)2 by Materials Project

description: CsH3(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.73 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.58 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1728348
title: Materials Data on Sr5Fe4MoO15 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: 10.17188/1728349
title: Materials Data on SrMo5O8 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: 10.17188/1728350
title: Materials Data on K2CuP2O7 by Materials Project

description: K2CuP2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.03 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1728351
title: Materials Data on RbNa3H4 by Materials Project

description: RbNa3H4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six H1- atoms to form RbH6 octahedra that share corners with six equivalent RbH6 octahedra and edges with twelve equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–H bond lengths are 2.64 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent RbH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.64 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to two equivalent Rb1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing HRb2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All H–Na bond lengths are 2.64 Å. In the second H1- site, H1- is bonded to two equivalent Rb1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing HRb2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H1- site, H1- is bonded to two equivalent Rb1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing HRb2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H1- site, H1- is bonded to six equivalent Na1+ atoms to form HNa6 octahedra that share corners with six equivalent HNa6 octahedra and edges with twelve HRb2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1728352
title: Materials Data on Ba2CuTe2F by Materials Project

description: Ba2CuTe2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba2CuTe2F ribbon oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted linear geometry to one Te2- and one F1- atom. The Ba–Te bond length is 3.27 Å. The Ba–F bond length is 2.45 Å. Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.42 Å. Te2- is bonded in a linear geometry to one Ba2+ and one Cu1+ atom. F1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1728354
title: Materials Data on AmClO 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: 10.17188/1728355
title: Materials Data on Na5LiMn2P2(CO7)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: 10.17188/1728356
title: Materials Data on Eu2ZnIr by Materials Project

description: Eu2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Zn atoms. All Eu–Ir bond lengths are 3.11 Å. All Eu–Zn bond lengths are 3.11 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1728357
title: Materials Data on Ba2CoSe2(ClO3)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: 10.17188/1728358
title: Materials Data on NdN2Cl5 by Materials Project

description: NdCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four N2Cl clusters and one NdCl4 framework. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In the NdCl4 framework, Nd3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.62–3.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1728359
title: Materials Data on VPH6C2N3O7 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: 10.17188/1728360
title: Materials Data on Cs2TlCrF6 by Materials Project

description: Cs2CrTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.33 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.95 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.72 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Cr3+, and one Tl1+ atom.
DOI: 10.17188/1728361
title: Materials Data on SnAsPd6 by Materials Project

description: Pd6SnAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sn, and three equivalent As atoms. There are one shorter (2.74 Å) and three longer (2.84 Å) Pd–Pd bond lengths. The Pd–Sn bond length is 2.86 Å. All Pd–As bond lengths are 2.72 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd, three equivalent Sn, and one As atom. There are three shorter (2.69 Å) and one longer (2.77 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.81 Å. The Pd–As bond length is 2.60 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Sn atoms. All Pd–Sn bond lengths are 3.12 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1728362
title: Materials Data on Tm4Ge6Os7 by Materials Project

description: Tm4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Os and six equivalent Ge atoms to form TmGe6Os6 cuboctahedra that share corners with twelve equivalent TmGe6Os6 cuboctahedra, faces with six equivalent TmGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Tm–Os bond lengths are 2.94 Å. All Tm–Ge bond lengths are 2.99 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent TmGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Os–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm and five Os atoms.
DOI: 10.17188/1728363
title: Materials Data on C by Materials Project

description: C is gamma nitrogen structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four C clusters. there are twenty 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 1.37–1.44 Å. In the second C site, C is bonded in a bent 120 degrees geometry to two C atoms. There is one shorter (1.27 Å) and one longer (1.38 Å) C–C bond length. In the third C site, C is bonded in a linear geometry to two C atoms. The C–C bond length is 1.28 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.37 Å. In the fifth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the sixth C site, C is bonded in a bent 120 degrees geometry to two C atoms. There is one shorter (1.27 Å) and one longer (1.34 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.53 Å) C–C bond length. In the eighth C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the ninth C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.39 Å. In the tenth C site, C is bonded in a distorted bent 150 degrees geometry to two C atoms. The C–C bond length is 1.44 Å. In the eleventh C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.38 Å. In the twelfth C site, C is bonded in a 2-coordinate geometry to three C atoms. There is one shorter (1.35 Å) and one longer (1.57 Å) C–C bond length. In the thirteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.30 Å) and one longer (1.41 Å) C–C bond length. In the fourteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.43 Å. In the fifteenth C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.29 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventeenth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.32 Å. In the eighteenth C site, C is bonded in a linear geometry to two C atoms. The C–C bond length is 1.31 Å. In the nineteenth C site, C is bonded in a bent 150 degrees geometry to two C atoms. In the twentieth C site, C is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1728365
title: Materials Data on CrGeRu2 by Materials Project

description: Ru2CrGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2CrGe ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Ru atoms. Both Cr–Ru bond lengths are 2.16 Å. Ru is bonded in a linear geometry to one Cr and one Ge atom. The Ru–Ge bond length is 2.37 Å. Ge is bonded in a linear geometry to two equivalent Ru atoms.