Materials Data on Cs5SiAs3 by Materials Project

Abstract

Cs5SiAs3 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 3.73–3.91 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 3.67–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (3.81 Å) and two longer (3.83 Å) Cs–As bond lengths. In the fourth 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 3.97–4.03 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 3.66–3.78 Å. Si4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–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 Si4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4+ atom.