Materials Data on CsSbTeO6 by Materials Project

Abstract

CsSbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cs–O bond distances ranging from 3.11–3.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.94 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one Te6+ atom.