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.