Materials Data on Ba3P4 by Materials Project

Abstract

Ba3P4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P+1.50- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to eight P+1.50- atoms to form BaP8 hexagonal bipyramids that share corners with four equivalent BaP8 hexagonal bipyramids, corners with four equivalent PBa6P pentagonal bipyramids, and edges with two equivalent BaP8 hexagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.17–3.53 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Ba2+ and two P+1.50- atoms. There are one shorter (2.24 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to six Ba2+ and one P+1.50- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and edges with six equivalent PBa6P pentagonal bipyramids.