Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one P(1) atom.
Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. The Ba(1)-O(2) bond length is 2.55 Å. All Ba(1)-O(3) bond lengths are 3.16 Å. All Ba(1)-O(1) bond lengths are 2.83 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Ba(2)-O(1) bond lengths are 2.78 Å. All Ba(2)-O(2) bond lengths are 3.24 Å. All Ba(2)-O(3) bond lengths are 2.85 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(3) atoms. All Ba(3)-O(1) bond lengths are 2.82 Å. All Ba(3)-O(3) bond lengths are 2.97 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 tetrahedral geometry to one O(2) and three equivalent O(3) atoms. The P(1)-O(2) bond length is 1.55 Å. All P(1)-O(3) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one P(1) atom.