Materials Data on Cs3BAsP by Materials Project

Abstract

Cs3BAsP crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cs3BAsP sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- atom. The Cs–As bond length is 3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- and one P3- atom. The Cs–As bond length is 3.91 Å. The Cs–P bond length is 3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to two equivalent As3- and two equivalent P3- atoms. There are one shorter (3.80 Å) and one longer (3.81 Å) Cs–As bond lengths. There are one shorter (3.82 Å) and one longer (3.91 Å) Cs–P bond lengths. B3+ is bonded in a linear geometry to one As3- and one P3- atom. The B–As bond length is 1.90 Å. The B–P bond length is 1.77 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom. P3- is bonded in a 1-coordinate geometry to three Cs1+ and one B3+ atom.