Results for “Cd-Cu-O-V” | Engineering Papers

DOE OSTI2020

Materials Data on VCdCuO4 by Materials Project

CuCd(VO4) is Esseneite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is two shorter (1.74 Å) and two longer (1.78 Å) V–O bond length. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.42 Å) Cu–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.39 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu1+, and one Cd2+ atom. In the second O2- site, O2- is bonded to one V5+, one Cu1+, and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing OVCd2Cu tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V8Cd3CuO24 by Materials Project

V8CuCd3O24 is Brookite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.12 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.50 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.45 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.29 Å) Cu–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.35 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are two shorter (2.21 Å) and four longer (2.35 Å) Cd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗