Materials Data on RbNbTeO6 by Materials Project

Abstract

RbNbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Rb–O bond distances ranging from 3.17–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–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 NbO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is four shorter (1.93 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 Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Te6+ atom.