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Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with twelve TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.22 Å) and three longer (3.24 Å) Cs–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. In the second Te site, Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–72°. All Te–O bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two Te atoms.

36 MATERIALS SCIENCE↗

Materials Data on Cs2TeO3 by Materials Project

Cs2TeO3 is Krennerite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted face-sharing CsO6 octahedra. All Cs–O bond lengths are 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.33 Å) and three longer (3.44 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form face-sharing CsO6 octahedra. All Cs–O bond lengths are 2.99 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.88 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cs2TeO4 by Materials Project

Cs2TeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.41 Å. Te6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗