Materials Data on Ba3BPO3 by Materials Project

Abstract

Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent O2- atoms. All Ba–P bond lengths are 3.49 Å. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent P3- and six equivalent O2- atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. Both Ba–P bond lengths are 3.43 Å. All Ba–O bond lengths are 2.80 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. P3- is bonded in a body-centered cubic geometry to eight Ba2+ atoms. O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.