Ba5P3O12F crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) 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(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ba(3) atoms.
Ba5P3O12F crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.77 Å. All Ba(1)-O(2) bond lengths are 2.75 Å. All Ba(1)-O(3) bond lengths are 3.10 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(4) atoms. All Ba(2)-O(1) bond lengths are 2.77 Å. All Ba(2)-O(2) bond lengths are 2.75 Å. All Ba(2)-O(4) bond lengths are 3.09 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom. The Ba(3)-O(1) bond length is 2.95 Å. The Ba(3)-O(2) bond length is 2.69 Å. There is one shorter (2.77 Å) and one longer (2.87 Å) Ba(3)-O(3) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Ba(3)-O(4) bond length. The Ba(3)-F(1) bond length is 2.59 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ba(3) atoms.