cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654797
title: Materials Data on NpH4ClO4 by Materials Project

description: NpH4O4Cl crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.50 Å. There are one shorter (2.78 Å) and one longer (3.00 Å) Np–Cl bond lengths. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom.
DOI: 10.17188/1654798
title: Materials Data on Ti(FeO2)2 by Materials Project

description: Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.
DOI: 10.17188/1654799
title: Materials Data on Ba2HgPd by Materials Project

description: Ba2PdHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2PdHg ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Pd and one Hg atom. The Ba–Pd bond length is 2.84 Å. The Ba–Hg bond length is 3.49 Å. Pd is bonded in a linear geometry to two equivalent Ba atoms. Hg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1654800
title: Materials Data on Li19La12Zr8O48 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: 10.17188/1654801
title: Materials Data on Fe10O9F11 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: 10.17188/1654802
title: Materials Data on Al2O3 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: 10.17188/1654804
title: Materials Data on LiV2OF5 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: 10.17188/1654805
title: Materials Data on DyInO3 by Materials Project

description: DyInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.62 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent In3+ atoms to form distorted corner-sharing ODy2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent In3+ atoms.
DOI: 10.17188/1654806
title: Materials Data on Li8FeO5F 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: 10.17188/1654807
title: Materials Data on Mn4OF8 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: 10.17188/1654808
title: Materials Data on Ca2La3Si3O13 by Materials Project

description: Ca2La3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one La, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the third O site, O is bonded to two equivalent Ca, one La, and one Si atom to form distorted edge-sharing OCa2LaSi tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent La, and one Si atom.
DOI: 10.17188/1654809
title: Materials Data on LuZnPt by Materials Project

description: LuPtZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.88–2.99 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.64–2.68 Å. Zn is bonded to four equivalent Pt atoms to form a mixture of distorted edge and corner-sharing ZnPt4 tetrahedra.
DOI: 10.17188/1654810
title: Materials Data on Eu2NiPtO6 by Materials Project

description: Eu2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.81 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.03 Å) and four longer (2.05 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OEu2NiPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Ni2+ atom.
DOI: 10.17188/1654811
title: Materials Data on LiFePO4 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: 10.17188/1654814
title: Materials Data on Sr2Mn2AlTlO7 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: 10.17188/1654815
title: Materials Data on LiMnF4 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: 10.17188/1654816
title: Materials Data on VOF3 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: 10.17188/1654817
title: Materials Data on Cs2KTaF6 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: 10.17188/1654818
title: Materials Data on LiNiO3 by Materials Project

description: LiNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Li–O bond lengths are 2.67 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.89 Å. O is bonded in a linear geometry to four equivalent Li and two equivalent Ni atoms.
DOI: 10.17188/1654819
title: Materials Data on KDyBr3 by Materials Project

description: KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.
DOI: 10.17188/1654820
title: Materials Data on KVPO5 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: 10.17188/1654822
title: Materials Data on CeNi9Ge4 by Materials Project

description: CeNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.25 Å) and eight longer (3.38 Å) Ce–Ni bond lengths. All Ce–Ge bond lengths are 3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.76 Å. There are two shorter (2.37 Å) and two longer (2.51 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to two equivalent Ce, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.59 Å. There are two shorter (2.51 Å) and two longer (2.58 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.44 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.
DOI: 10.17188/1654823
title: Materials Data on LiFePO5 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: 10.17188/1654824
title: Materials Data on SrCa7Ti3Mn5O23 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: 10.17188/1654826
title: Materials Data on Ce3IrI3 by Materials Project

description: Ce3IrI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ir and four equivalent I atoms to form a mixture of distorted edge and corner-sharing CeIr2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. Both Ce–Ir bond lengths are 2.85 Å. There are two shorter (3.28 Å) and two longer (3.43 Å) Ce–I bond lengths. Ir is bonded to six equivalent Ce atoms to form edge-sharing IrCe6 octahedra. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms.
DOI: 10.17188/1654827
title: Materials Data on KMnAs3F18 by Materials Project

description: KMnAs3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.92 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1654829
title: Materials Data on MgCd3 by Materials Project

description: MgCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Cd atoms to form MgCd12 cuboctahedra that share corners with twelve equivalent MgCd12 cuboctahedra, edges with twenty-four equivalent CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve equivalent CdMg4Cd8 cuboctahedra. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen equivalent CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.
DOI: 10.17188/1654830
title: Materials Data on Ca11Si4ClO18 by Materials Project

description: Ca11Si4O18Cl crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 3.28 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent OCa6 octahedra, corners with three equivalent OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and edges with three equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. In the third O site, O is bonded to six Ca atoms to form distorted OCa6 octahedra that share corners with two equivalent OCa6 octahedra, corners with four equivalent OCa3Si tetrahedra, and corners with four equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent OCa6 octahedra, a cornercorner with one OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and edges with three equivalent OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 65°. Cl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1654831
title: Materials Data on NaNdTi2O6 by Materials Project

description: NaNdTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ti4+ atoms.