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13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaIn(Cu3O4)2 by Materials Project

BaIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four barium molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Cu+1.83+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Cu3O4)2 by Materials Project

Na(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded to one Na1+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Cu3O4)2 by Materials Project

Cd(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu+2.33+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing OCdCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3O4 by Materials Project

Cu3O4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a trigonal planar geometry to three equivalent Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn(Cu3O4)2 by Materials Project

CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+ atom to form distorted OInCu3 tetrahedra that share corners with ten equivalent OInCu3 tetrahedra, edges with three equivalent CsCu12 cuboctahedra, and edges with three equivalent OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3O4 by Materials Project

Cu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(Cu3O4)2 by Materials Project

Ta(Cu3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ta–O bond lengths are 2.15 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the third Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the second O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the third O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Cu3O4)2 by Materials Project

Ca(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded to one Ca2+ and three equivalent Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OCaCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Cu3O4)2 by Materials Project

In(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.17+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(Cu3O4)2 by Materials Project

Nb(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to one Nb5+ and three equivalent Cu+1.83+ atoms to form a mixture of corner and edge-sharing ONbCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(Cu3O4)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCu6ClO8 by Materials Project

(In(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.33+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu6ClO8 by Materials Project

(Y(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Y(Cu3O4)2 framework. In the Y(Cu3O4)2 framework, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.33 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to one Y3+ and three equivalent Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OYCu3 tetrahedra.

36 MATERIALS SCIENCE↗