Materials Data on K4Ba2SnP4 by Materials Project

Abstract

K4Ba2SnP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of K–P bond distances ranging from 3.37–3.66 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 3.24–3.50 Å. In the third 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 3.25–3.42 Å. In the fourth 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 3.29–3.52 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P3- atoms to form distorted BaP5 square pyramids that share corners with two equivalent BaP5 square pyramids, a cornercorner with one SnP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are a spread of Ba–P bond distances ranging from 3.29–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.81 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one BaP5 square pyramid and edges with two equivalent BaP5 square pyramids. There are a spread of Sn–P bond distances ranging from 2.56–2.61 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom.