Materials Data on Te7As5I by Materials Project

Abstract

As5Te7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to three Te+1.14- and one I1- atom. There are a spread of As–Te bond distances ranging from 2.73–3.03 Å. The As–I bond length is 3.22 Å. In the second As+1.80+ site, As+1.80+ is bonded in a 4-coordinate geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.70–3.44 Å. In the third As+1.80+ site, As+1.80+ is bonded in a see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.69–3.21 Å. In the fourth As+1.80+ site, As+1.80+ is bonded in a distorted T-shaped geometry to two Te+1.14- and one I1- atom. There are one shorter (2.67 Å) and one longer (2.98 Å) As–Te bond lengths. The As–I bond length is 3.43 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.81–3.06 Å. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to two As+1.80+, two Te+1.14-, and one I1- atom. There are one shorter (2.88 Å) and one longer (3.47 Å) Te–Te bond lengths. The Te–I bond length is 3.89 Å. In the second Te+1.14- site, Te+1.14- is bonded in a 7-coordinate geometry to three As+1.80+, three Te+1.14-, and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.94–3.83 Å. The Te–I bond length is 4.09 Å. In the third Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to two As+1.80+ and two Te+1.14- atoms. There are one shorter (2.97 Å) and one longer (3.17 Å) Te–Te bond lengths. In the fourth Te+1.14- site, Te+1.14- is bonded in a distorted square pyramidal geometry to three As+1.80+, one Te+1.14-, and one I1- atom. The Te–I bond length is 3.48 Å. In the fifth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+, two Te+1.14-, and one I1- atom. The Te–Te bond length is 3.23 Å. The Te–I bond length is 3.64 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to one As+1.80+, three Te+1.14-, and one I1- atom. The Te–I bond length is 3.45 Å. I1- is bonded in a 6-coordinate geometry to two As+1.80+ and five Te+1.14- atoms.