Materials Data on Ba5P9 by Materials Project

Abstract

Ba5P9 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded to eight P+1.11- atoms to form distorted BaP8 hexagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with two equivalent PBa6P pentagonal bipyramids, edges with two equivalent BaP8 hexagonal bipyramids, and a faceface with one BaP8 hexagonal bipyramid. There are a spread of Ba–P bond distances ranging from 3.17–3.68 Å. There are five inequivalent P+1.11- sites. In the first P+1.11- site, P+1.11- is bonded in a 7-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+1.11- site, P+1.11- is bonded in a 6-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.11- site, P+1.11- is bonded to six Ba2+ and one P+1.11- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and a faceface with one PBa6P pentagonal bipyramid. In the fourth P+1.11- site, P+1.11- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P+1.11- atoms. In the fifth P+1.11- site, P+1.11- is bonded in a 5-coordinate geometry to five Ba2+ and two P+1.11- atoms.