Materials Data on Ba5P4 by Materials Project

Abstract

Ba5P4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ba–P bond distances ranging from 3.29–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.85 Å. There are three inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.30 Å. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. In the third P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids.