cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689661
title: Materials Data on YSiIr by Materials Project

description: YIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Y–Ir bond distances ranging from 3.02–3.28 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.02 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.49–2.62 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1689662
title: Materials Data on MnCr4CdS8 by Materials Project

description: Cr4MnCdS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–S bond lengths are 2.41 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SMnCr3 trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with nine equivalent SCr3Cd tetrahedra, corners with three equivalent SMnCr3 trigonal pyramids, and edges with three equivalent SMnCr3 trigonal pyramids.
DOI: 10.17188/1689664
title: Materials Data on BaYCrCuO5 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: 10.17188/1689665
title: Materials Data on Y5Co19P12 by Materials Project

description: Y5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent P3- atoms to form distorted YP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent YP6 pentagonal pyramids. All Y–P bond lengths are 2.82 Å. In the second Y3+ site, Y3+ is bonded to six P3- atoms to form distorted YP6 pentagonal pyramids that share corners with four equivalent YP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent YP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent YP6 pentagonal pyramids. There are a spread of Y–P bond distances ranging from 2.84–2.88 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four YP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three YP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.35 Å. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.21 Å) and four longer (2.59 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three YP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight YP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.23 Å. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Y3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.11+ atoms.
DOI: 10.17188/1689667
title: Materials Data on Na2MgGaF7 by Materials Project

description: Na2MgGaF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent GaF6 octahedra, edges with two equivalent GaF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Na–F bond distances ranging from 2.26–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.80 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent GaF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There is two shorter (1.96 Å) and four longer (2.00 Å) Mg–F bond length. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing FNa3Ga tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing FNa3Ga tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1689668
title: Materials Data on Li5Mn2Ni5O12 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: 10.17188/1689669
title: Materials Data on LiAlSiH2O5 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: 10.17188/1689670
title: Materials Data on EuGaGe2O7 by Materials Project

description: EuGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.80 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Eu3+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and two Ge4+ atoms.
DOI: 10.17188/1689671
title: Materials Data on Sr2CaTi3O9 by Materials Project

description: Sr2CaTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.79 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.
DOI: 10.17188/1689672
title: Materials Data on Li7Mn10O24 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: 10.17188/1689673
title: Materials Data on HfBeAu2 by Materials Project

description: BeHfAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeHfAu2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Au atoms. Both Be–Au bond lengths are 2.25 Å. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.73 Å. Au is bonded in a linear geometry to one Be and one Hf atom.
DOI: 10.17188/1689674
title: Materials Data on MnCo5N4 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: 10.17188/1689675
title: Materials Data on Dy2PdRh by Materials Project

description: Dy2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Dy–Rh bond lengths are 3.01 Å. All Dy–Pd bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1689676
title: Materials Data on Ce2CdIn by Materials Project

description: Ce2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent In atoms. All Ce–Cd bond lengths are 3.33 Å. All Ce–In bond lengths are 3.33 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1689677
title: Materials Data on Sm2BeGa2O7 by Materials Project

description: BeSm2Ga2O7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Be–O bond lengths are 1.66 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.46 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ga2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSm3Ga tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Sm3+, and one Ga3+ atom.
DOI: 10.17188/1689678
title: Materials Data on LiV3O4 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: 10.17188/1689679
title: Materials Data on Lu3Mg2WS8 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: 10.17188/1689680
title: Materials Data on TbAgAs2 by Materials Project

description: TbAgAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Tb–As bond distances ranging from 2.96–3.15 Å. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.83 Å. There are a spread of Ag–As bond distances ranging from 2.80–2.82 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent As2- atoms. There are two shorter (2.66 Å) and two longer (3.01 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1689681
title: Materials Data on CdPdF4 by Materials Project

description: PdCdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are two shorter (2.21 Å) and four longer (2.24 Å) Pd–F bond lengths. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent CdF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are four shorter (2.27 Å) and two longer (2.31 Å) Cd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1689682
title: Materials Data on Co6O5F7 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: 10.17188/1689683
title: Materials Data on K2TlMoF6 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: 10.17188/1689684
title: Materials Data on CeH3CSO7 by Materials Project

description: CeCH3SO7 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.84 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S4+ atom.
DOI: 10.17188/1689685
title: Materials Data on Fe2(Se2O5)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: 10.17188/1689687
title: Materials Data on AlNF4 by Materials Project

description: (Al5(NF5)4)2N2 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four ammonia molecules and two Al5(NF5)4 sheets oriented in the (0, 0, 1) direction. In each Al5(NF5)4 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.74 Å) and four longer (1.85 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Al–F bond distances ranging from 1.76–1.88 Å. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.74 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Al3+ and one N1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1689689
title: Materials Data on Co3Cl by Materials Project

description: Co3Cl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Co and four equivalent Cl atoms to form a mixture of distorted face, edge, and corner-sharing CoCo4Cl4 tetrahedra. All Co–Co bond lengths are 2.54 Å. All Co–Cl bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight equivalent Co and six equivalent Cl atoms. All Co–Cl bond lengths are 2.93 Å. Cl is bonded in a distorted body-centered cubic geometry to fourteen Co atoms.