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DOE OSTI · 1278027

Materials Data on Cs3Te22 by Materials Project

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Abstract

Cs3Te22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.12–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–3.97 Å. There are twenty-two inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.46 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.50 Å. In the fourth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.45 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Te–Te bond lengths. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the ninth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.48 Å. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.52 Å. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.46 Å) Te–Te bond lengths. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.86 Å) and one longer (3.43 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the sixteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Te–Te bond lengths. In the seventeenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the eighteenth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. The Te–Te bond length is 3.12 Å. In the nineteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the twentieth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the twenty-first Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. In the twenty-second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms.

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36 MATERIALS SCIENCEcrystal structureCs-TeCs3Te22

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2020-05-01. Materials Data on Cs3Te22 by Materials Project. https://doi.org/10.17188/1278027

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