72,173 Works

Materials Data on Er3ScS6 by Materials Project

Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of...

Materials Data on ThUB8 by Materials Project

UThB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eighteen B atoms. There are a spread of U–B bond distances ranging from 2.70–3.03 Å. Th is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Th–B bond distances ranging from 2.75–3.01 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 1-coordinate...

Materials Data on Ti4Fe10O21 by Materials Project

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

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles...

Materials Data on BaDyFe4O7 by Materials Project

BaDyFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.18 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Dy–O bond lengths are 2.29 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that...

Materials Data on CaYGa3O7 by Materials Project

CaYGa3O7 is Esseneite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.90 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is...

Materials Data on AsH9(NO2)2 by Materials Project

(NH4)2HAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four AsNH5O4 clusters. In each AsNH5O4 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are five...

Materials Data on Mg16MnAl12 by Materials Project

Mg16MnAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to...

Materials Data on LiCu6OF11 by Materials Project

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

Materials Data on SbN by Materials Project

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

Materials Data on Ba6Bi2(TeO6)3 by Materials Project

Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.24 Å. In the second Ba2+ site,...

Materials Data on Pr3Tm by Materials Project

TmPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Pr atoms to form TmPr12 cuboctahedra that share corners with six equivalent TmPr12 cuboctahedra, corners with twelve equivalent PrPr8Tm4 cuboctahedra, edges with eighteen equivalent PrPr8Tm4 cuboctahedra, faces with eight equivalent TmPr12 cuboctahedra, and faces with twelve equivalent PrPr8Tm4 cuboctahedra. There are six shorter (3.66 Å) and six longer (3.68 Å) Tm–Pr bond...

Materials Data on SmMg2Mn3S8 by Materials Project

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

Materials Data on Li2Mn3NiO8 by Materials Project

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

Materials Data on TbNi3Sn2 by Materials Project

TbNi3Sn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to nine Ni and nine Sn atoms. There are six shorter (3.18 Å) and three longer (3.27 Å) Tb–Ni bond lengths. There are six shorter (3.43 Å) and three longer (3.53 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a...

Materials Data on LiMnP2O7 by Materials Project

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

Materials Data on Ag13As3(IO3)4 by Materials Project

Ag13As3(O3I)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Ag–O bond lengths. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal...

Materials Data on Mg30SiSnO32 by Materials Project

Mg30SnSiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances...

Materials Data on Nd3VGeO9 by Materials Project

Nd3VGeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.81 Å. In...

Materials Data on CsRb2AlF6 by Materials Project

CsRb2AlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.80 Å. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces...

Materials Data on LiBO3 by Materials Project

LiBO3 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 BO6 octahedra. All Li–O bond lengths are 2.34 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent...

Materials Data on Mn4V4O13 by Materials Project

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

Materials Data on NaLa2TaTi2O12 by Materials Project

NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of...

Materials Data on BaNb4(FeO7)2 by Materials Project

BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra...

Materials Data on Sm2In8Pd by Materials Project

Sm2PdIn8 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 eight equivalent SmIn12 cuboctahedra, edges with twelve InSm4In8 cuboctahedra, faces with five equivalent SmIn12 cuboctahedra, and faces with eight InSm4In8 cuboctahedra. There are a spread of Sm–In bond distances ranging from 3.28–3.37 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In...

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  • 2020
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