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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2Te2O5 by Materials Project

Cs2Te2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.41 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.68 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.72 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–O bond lengths are 3.24 Å. 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 42–69°. All Te–O bond lengths are 2.00 Å. O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTeO3 by Materials Project

CsTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Cs–O bond lengths are 3.01 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.13 Å. O is bonded to four equivalent Cs and two equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗