Materials Data on Cs2Te13 by Materials Project

Abstract

Cs2Te13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 4.01–4.46 Å. There are seven inequivalent Te+0.15- sites. In the first Te+0.15- site, Te+0.15- is bonded in a 3-coordinate geometry to two Cs1+ and three Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.80–3.57 Å. In the second Te+0.15- site, Te+0.15- is bonded in a 5-coordinate geometry to one Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.51 Å. In the third Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.86–3.62 Å. In the fourth Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are one shorter (2.98 Å) and one longer (3.66 Å) Te–Te bond lengths. In the fifth Te+0.15- site, Te+0.15- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.15- atoms. The Te–Te bond length is 2.83 Å. In the sixth Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to one Cs1+ and five Te+0.15- atoms. In the seventh Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.15- atoms.