72,173 Works

Materials Data on NaHF2 by Materials Project

NaHF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.48 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.15 Å) H–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in...

Materials Data on Ba2BiI by Materials Project

Ba2BiI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2BiI ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Bi and one I atom. The Ba–Bi bond length is 3.15 Å. The Ba–I bond length is 3.57 Å. Bi is bonded in a linear geometry to two equivalent Ba atoms. I is bonded in a linear geometry to two equivalent...

Materials Data on TaVMo2 by Materials Project

TaVMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVMo2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.31 Å. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.24 Å. Mo is bonded in a linear geometry to one Ta and one...

Materials Data on AlGaIr2 by Materials Project

Ir2GaAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Al atoms. All Ir–Ga bond lengths are 2.63 Å. All Ir–Al bond lengths are 2.63 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

Materials Data on LiFeSiO4 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 Zr2TcNi by Materials Project

Zr2TcNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcNi ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ni atom. The Zr–Tc bond length is 2.20 Å. The Zr–Ni bond length is 2.29 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ni is bonded in a linear geometry to two equivalent...

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from...

Materials Data on RbGa(SO4)2 by Materials Project

RbGa(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent GaO6 pentagonal pyramids. There are six shorter (3.02 Å) and six longer (3.41 Å) Rb–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that...

Materials Data on RbMnCl3O2 by Materials Project

RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl...

Materials Data on Ag3Au by Materials Project

AuAg3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with six equivalent AuAg12 cuboctahedra, corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eighteen equivalent AgAg8Au4 cuboctahedra, faces with eight equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Au–Ag bond...

Materials Data on LiNi2As by Materials Project

LiNi2As is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two lithium molecules and two Ni2As clusters. In each Ni2As cluster, Ni1+ is bonded in a single-bond geometry to one As3- atom. The Ni–As bond length is 2.09 Å. As3- is bonded in a linear geometry to two equivalent Ni1+ atoms.

Materials Data on Ba2Lu2CuPtO8 by Materials Project

Ba2Lu2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There...

Materials Data on BaTeMo2O9 by Materials Project

BaTeMo2O9 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. There...

Materials Data on K3Cd(BO2)5 by Materials Project

K3CdB5O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.44 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. In...

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to nine Ca and three Mg atoms to form distorted CaCa9Mg3 cuboctahedra that share corners with twelve CaCa9Mg3 cuboctahedra, edges with five CaCa7Mg5 cuboctahedra, and faces with ten CaCa9Mg3 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.71–3.84 Å. There are two shorter (3.51 Å) and...

Materials Data on YMg6Co by Materials Project

Mg6YCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Y, and one Co atom. There are two shorter (3.07 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.33 Å) and one longer (3.35 Å) Mg–Y bond lengths. The Mg–Co bond length is 2.86...

Materials Data on Li5Mn3(SbO5)2 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 Li4Mn3Cr3O12 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 MnV2O7 by Materials Project

V2MnO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+...

Materials Data on SmSi3Pt by Materials Project

SmPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing SmSi12 cuboctahedra. There are a spread of Sm–Si bond distances ranging from 3.13–3.33 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the...

Materials Data on Li3Ti(FeO2)4 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 Tm5S7 by Materials Project

Tm5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.65...

Materials Data on Ti2Ni(PO5)2 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 HfMg30BO31 by Materials Project

Mg30HfO31B crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one boron molecule and one Mg30HfO31 framework. In the Mg30HfO31 framework, there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are...

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances...

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  • 2020
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