Materials Data on Rb2Ti(TeO4)3 by Materials Project

Abstract

Rb2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine TeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Rb–O bond distances ranging from 3.01–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There is two shorter (1.90 Å) and four longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six 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+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te6+ atoms.