Materials Data on Te7As5I by Materials Project

Abstract

As5Te7I is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm 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 to five Te+1.14- and one I1- atom to form edge-sharing AsTe5I octahedra. There are a spread of As–Te bond distances ranging from 2.73–2.96 Å. The As–I bond length is 3.14 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form AsTe4I2 octahedra that share edges with four AsTe5I octahedra and edges with two equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.72–3.20 Å. Both As–I bond lengths are 3.02 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four AsTe5I octahedra, and an edgeedge with one AsTe5 square pyramid. There are a spread of As–Te bond distances ranging from 2.70–3.15 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to five Te+1.14- atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three AsTe6 octahedra, and edges with two equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of As–Te bond distances ranging from 2.72–3.30 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to five As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.91 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to three As+1.80+ and two equivalent I1- atoms. Both Te–I bond lengths are 3.88 Å. I1- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms.