cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723825
title: Materials Data on LaSi2Ni9 by Materials Project

description: LaNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to eighteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 3.06–3.20 Å. All La–Si bond lengths are 3.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.63 Å. All Ni–Si bond lengths are 2.59 Å. In the second Ni site, Ni is bonded to two equivalent La, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing NiLa2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.34 Å) and one longer (2.39 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to two equivalent La and ten Ni atoms.
DOI: 10.17188/1723826
title: Materials Data on Ag7PSe6 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: 10.17188/1723827
title: Materials Data on ZnFeCo2 by Materials Project

description: FeCo2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two FeCo2Zn ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Co atoms. Both Fe–Co bond lengths are 2.20 Å. Co is bonded in a linear geometry to one Fe and one Zn atom. The Co–Zn bond length is 2.50 Å. Zn is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1723828
title: Materials Data on Cr7FeO12 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: 10.17188/1723830
title: Materials Data on Zn3Si4(AgO7)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: 10.17188/1723831
title: Materials Data on K4Mo2S4BrO20 by Materials Project

description: (K2Mo(SO5)2)2Br crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K2Mo(SO5)2 framework. In the K2Mo(SO5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. Mo+4.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.04 Å. S+5.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo+4.50+, and one S+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+5.50+ atom.
DOI: 10.17188/1723832
title: Materials Data on Hg(BrO4)2 by Materials Project

description: Hg(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Hg(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.68 Å. In the second O site, O is bonded in a single-bond geometry to one Hg atom. In the third O site, O is bonded in a single-bond geometry to one Hg atom. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a water-like geometry to one Hg and one Br atom. The O–Br bond length is 1.70 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Hg and one Br atom. The O–Br bond length is 1.73 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hg and one Br atom. The O–Br bond length is 1.71 Å. In the eighth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1723833
title: Materials Data on CaH3Pd by Materials Project

description: CaPdH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with eight equivalent PdH6 octahedra. All Ca–H bond lengths are 2.64 Å. Pd is bonded to six equivalent H atoms to form PdH6 octahedra that share corners with six equivalent PdH6 octahedra and faces with eight equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 1.86 Å. H is bonded to four equivalent Ca and two equivalent Pd atoms to form a mixture of edge, face, and corner-sharing HCa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1723835
title: Materials Data on Au3Cl by Materials Project

description: Au3Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.99 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 3.01 Å. Cl1- is bonded to twelve Au+0.33+ atoms to form a mixture of face, edge, and corner-sharing ClAu12 cuboctahedra.
DOI: 10.17188/1723837
title: Materials Data on SmIn5Rh by Materials Project

description: SmRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve In atoms to form SmIn12 cuboctahedra that share corners with four equivalent SmIn12 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with four equivalent InSm4In8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.32 Å) Sm–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å. In the second In site, In is bonded to four equivalent Sm and eight equivalent In atoms to form distorted InSm4In8 cuboctahedra that share corners with four equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with four equivalent InSm4In8 cuboctahedra.
DOI: 10.17188/1723838
title: Materials Data on Li11Mn11O26 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: 10.17188/1723839
title: Materials Data on LaMgFeNiO6 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: 10.17188/1723842
title: Materials Data on NdH10C21O11F15 by Materials Project

description: NdC3H8O10(C)3(CF)15H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty fluoromethane molecules, six methane molecules, two water molecules, and one NdC3H8O10 cluster. In the NdC3H8O10 cluster, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.71 Å. There are three inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted 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 1.01 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 0.99 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one C+1.14+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C+1.14+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.
DOI: 10.17188/1723843
title: Materials Data on Co3(PO7)2 by Materials Project

description: Co3(PO7)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.67 Å) and four longer (1.94 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form corner-sharing CoO6 octahedra. There is four shorter (1.71 Å) and two longer (2.03 Å) Co–O bond length. P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent CoO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the second O site, O is bonded in a linear geometry to two Co atoms. In the third O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1723844
title: Materials Data on CeY(GaPd2)2 by Materials Project

description: CeY(Pd2Ga)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.28 Å. There are a spread of Ce–Ga bond distances ranging from 3.05–3.12 Å. Y is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.11 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y and six Pd atoms.
DOI: 10.17188/1723846
title: Materials Data on GdAsS by Materials Project

description: GdAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Gd–As bond distances ranging from 3.13–3.21 Å. There are four shorter (2.82 Å) and one longer (2.88 Å) Gd–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.94 Å. S2- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.
DOI: 10.17188/1723847
title: Materials Data on Sc2ZnHg by Materials Project

description: Sc2HgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2HgZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Hg and one Zn atom. The Sc–Hg bond length is 2.89 Å. The Sc–Zn bond length is 2.84 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1723848
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Mn–O bond lengths are 1.95 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.08 Å) and two longer (2.10 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1723849
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is beta Tridymite-like structured and crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.69 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.71 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1723850
title: Materials Data on CdInHg2 by Materials Project

description: Hg2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2CdIn ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to one Cd and one In atom. The Hg–Cd bond length is 3.13 Å. The Hg–In bond length is 3.18 Å. Cd is bonded in a linear geometry to two equivalent Hg atoms. In is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1723851
title: Materials Data on Li8Fe2O9 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: 10.17188/1723852
title: Materials Data on Nd3TiCl5O4 by Materials Project

description: Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.25 Å. There are a spread of Nd–Cl bond distances ranging from 2.94–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.25 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.28 Å. There are a spread of Nd–Cl bond distances ranging from 2.98–3.40 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.02 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 Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.32 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Nd3+, two O2-, and six Cl1- atoms. There are two shorter (3.44 Å) and two longer (3.47 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms.
DOI: 10.17188/1723853
title: Materials Data on Cs2NaAsBr6 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: 10.17188/1723854
title: Materials Data on Sc4Co by Materials Project

description: Sc4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sc4Co clusters. Sc is bonded in a single-bond geometry to one Co atom. The Sc–Co bond length is 2.32 Å. Co is bonded in a tetrahedral geometry to four equivalent Sc atoms.