Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one N(1), three equivalent N(2), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. P(1) is bonded to one N(1), two equivalent N(2), and one O(1) atom to form corner-sharing PN3O tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent P(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent P(1) atoms. O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom.
Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one N(1), three equivalent N(2), and six equivalent O(1) atoms. The Ba(1)-N(1) bond length is 2.91 Å. All Ba(1)-N(2) bond lengths are 3.04 Å. There are three shorter (2.80 Å) and three longer (2.96 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ba(2)-O(1) bond lengths are 2.75 Å. P(1) is bonded to one N(1), two equivalent N(2), and one O(1) atom to form corner-sharing PN3O tetrahedra. The P(1)-N(1) bond length is 1.73 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) P(1)-N(2) bond length. The P(1)-O(1) bond length is 1.53 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent P(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent P(1) atoms. O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom.