72,173 Works

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. There are three 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...

Materials Data on Be13Tc by Materials Project

Be13Tc crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.42 Å. In the second Be site, Be is bonded in a cuboctahedral geometry to twelve equivalent Be atoms. In the third Be site, Be is bonded to four equivalent Tc...

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing...

Materials Data on RbB6(HO)8 by Materials Project

RbB5(HO)7HBO1 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5(HO)7 sheets oriented in the (0, 0, 1) direction. In each RbB5(HO)7 sheet, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.31 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry...

Materials Data on Tm13Zn58 by Materials Project

Tm13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.86–3.48 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.02–3.28 Å. In...

Materials Data on K2ScAuI6 by Materials Project

K2ScAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent AuI6 octahedra. All K–I bond lengths are 4.18 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six...

Materials Data on AsRh2 by Materials Project

Rh2As is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.54 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to five equivalent As atoms....

Materials Data on YbMoO4 by Materials Project

YbMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb2+ and...

Materials Data on Mn4Co4Si3Ge by Materials Project

Mn4Co4GeSi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Co, two equivalent Ge, and three Si atoms. There are a spread of Mn–Co bond distances ranging from 2.66–2.83 Å. Both Mn–Ge bond lengths are 2.56 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Mn–Si bond lengths. In the...

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.52 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a...

Materials Data on Ba4Zn4B14Pb2O31 by Materials Project

Ba4Zn4B14Pb2O31 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.09 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 2.77–3.20 Å. In...

Materials Data on Li2MnO3 by Materials Project

Li2MnO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a...

Materials Data on Ca10V3P3(O12F)2 by Materials Project

Ca10V3P3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In...

Materials Data on LiVCrO4 by Materials Project

LiVCrO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.12 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share...

Materials Data on AcCe3 by Materials Project

AcCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with six equivalent AcCe12 cuboctahedra, corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eighteen equivalent CeAc4Ce8 cuboctahedra, faces with eight equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. There are six shorter (3.59 Å) and six longer (3.67 Å) Ac–Ce bond lengths....

Materials Data on CrTcO3 by Materials Project

CrTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr3+ is bonded to twelve equivalent O2- atoms to form CrO12 cuboctahedra that share corners with twelve equivalent CrO12 cuboctahedra, faces with six equivalent CrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Cr–O bond lengths are 2.75 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent...

Materials Data on Ca3Mn2(Si2O7)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 Tl2V9CrS16 by Materials Project

V9CrTl2S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range...

Materials Data on KLaNb2O7 by Materials Project

KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (3.01 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.69–2.79 Å. There are two inequivalent Nb5+ sites. In the first...

Materials Data on Zr5CdSb2 by Materials Project

Zr5CdSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Zr and four equivalent Sb atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Sb bond lengths are 2.97 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Cd and four equivalent Sb atoms. Both...

Materials Data on Na5Mn2P2(CO7)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 Li2VSi7O16 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 Zn(BiO2)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 CoBP(HO3)2 by Materials Project

CoBP(HO3)2 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.94–2.36 Å. In the second Co2+ site, Co2+ is...

Materials Data on NaDyCl4 by Materials Project

NaDyCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.30 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.59–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1-...

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  • 2020
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