Materials Data on Cs5GeAs3 by Materials Project

Abstract

Cs5GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.96–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–3.78 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom.