Materials Data on Te7As5I by Materials Project
As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 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 distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 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 3-coordinate geometry to three 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 3-coordinate geometry to three As+1.80+ atoms. 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 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.86 Å. I1- is bonded in a distorted single-bond geometry to three As+1.80+ and one Te+1.14- atom.