Materials Data on K2NaBP2 by Materials Project

Abstract

K2NaBP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both K–P bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.34–3.46 Å. Na1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NaP4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.97 Å) Na–P bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to one K1+, three equivalent Na1+, and one B3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five K1+, one Na1+, and one B3+ atom.