Materials Data on Ba4SiP4 by Materials Project

Abstract

Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom.