Materials Data on K3BAs2 by Materials Project

Abstract

K3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two K3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.42 Å) and one longer (3.55 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.47 Å) and two longer (3.58 Å) K–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four K1+ and one B3+ atom.