Materials Data on TlV3Cd4O12 by Materials Project
V3Cd4TlO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.75 Å) and one longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.27–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.35 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.35–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.93 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two Cd2+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two Cd2+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two Cd2+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two Cd2+, and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Cd2+, and two equivalent Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cd2+, and two equivalent Tl1+ atoms.