Materials Data on Ba4P2O by Materials Project

Abstract

Ba4P2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent P3- and one O2- atom. There are a spread of Ba–P bond distances ranging from 3.18–3.71 Å. The Ba–O bond length is 2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four equivalent P3- and two equivalent O2- atoms. There are two shorter (3.36 Å) and two longer (3.58 Å) Ba–P bond lengths. Both Ba–O bond lengths are 2.65 Å. P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 14°.