Materials Data on Cs3AlAs2 by Materials Project

Abstract

Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first 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 3.77–4.05 Å. In the second 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 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth 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 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Al–As bond distances ranging from 2.39–2.48 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Al3+ atom.