Materials Data on Ba3P2 by Materials Project

Abstract

Ba3P2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.90 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 trigonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.14–3.66 Å. In the third Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 square pyramids. There are a spread of Ba–P bond distances ranging from 3.25–3.59 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to eight Ba2+ atoms.