Materials Data on V3Cd5O12 by Materials Project

Abstract

V3Cd5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.49 Å) and two longer (2.55 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.35 Å) and two longer (2.42 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cd2+ atoms.