Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Ba(2) and six equivalent Ba(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom.
Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. All Ba(1)-P(1) bond lengths are 3.49 Å. All Ba(1)-O(1) bond lengths are 2.77 Å. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. Both Ba(2)-P(1) bond lengths are 3.43 Å. All Ba(2)-O(1) bond lengths are 2.80 Å. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All B(1)-O(1) bond lengths are 1.40 Å. P(1) is bonded in a body-centered cubic geometry to two equivalent Ba(2) and six equivalent Ba(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom.