SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
V4FeCuO12 crystallizes in the monoclinic C2 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 a cornercorner with one FeO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There is two shorter (1.71 Å) and two longer (1.78 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom.
VFe2(CuO2)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.
VFe(CuO2)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å.