Materials Data on Ba4P3 by Materials Project

Abstract

Ba4P3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four P+2.67- atoms to form BaP4 trigonal pyramids that share corners with eight BaP5 trigonal bipyramids and an edgeedge with one BaP4 trigonal pyramid. There are a spread of Ba–P bond distances ranging from 3.14–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted see-saw-like geometry to four P+2.67- atoms. There are two shorter (3.24 Å) and two longer (3.27 Å) Ba–P bond lengths. In the third Ba2+ site, Ba2+ is bonded to five P+2.67- atoms to form BaP5 trigonal bipyramids that share corners with three equivalent BaP5 trigonal bipyramids, corners with three equivalent BaP4 trigonal pyramids, an edgeedge with one BaP5 trigonal bipyramid, and faces with two equivalent BaP5 trigonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.25–3.54 Å. In the fourth Ba2+ site, Ba2+ is bonded to five P+2.67- atoms to form distorted BaP5 trigonal bipyramids that share corners with six equivalent BaP5 trigonal bipyramids, corners with two equivalent BaP4 trigonal pyramids, and an edgeedge with one BaP5 trigonal bipyramid. There are a spread of Ba–P bond distances ranging from 3.27–3.37 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.17–3.70 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.81 Å. There are five inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second P+2.67- site, P+2.67- is bonded in a 7-coordinate geometry to six Ba2+ and one P+2.67- atom. The P–P bond length is 2.27 Å. In the third P+2.67- site, P+2.67- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the fourth P+2.67- site, P+2.67- is bonded to six Ba2+ atoms to form distorted edge-sharing PBa6 pentagonal pyramids. In the fifth P+2.67- site, P+2.67- is bonded in a 7-coordinate geometry to six Ba2+ and one P+2.67- atom. The P–P bond length is 2.29 Å.