Materials Data on TlV3CdCu4O13 by Materials Project

Abstract

V3Cu4CdTlO13 crystallizes in the monoclinic P2_1/m 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 three equivalent CdO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with four VO4 tetrahedra, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.51 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.28 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+, two equivalent Cu2+, and one Cd2+ atom to form distorted corner-sharing OVCdCu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cd2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cd2+, and three equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two Cu2+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one V5+, one Cu2+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two Cu2+, and one Cd2+ atom. In the ninth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Cu2+ atoms.