BaPO3F crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), three equivalent O(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(5), two equivalent O(6), three equivalent O(2), and one F(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2) and one P(2) atom.
BaPO3F crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), three equivalent O(4), and two equivalent F(1) atoms. The Ba(1)-O(5) bond length is 2.93 Å. The Ba(1)-O(6) bond length is 3.06 Å. There is one shorter (2.87 Å) and one longer (2.90 Å) Ba(1)-O(1) bond length. There is one shorter (2.76 Å) and one longer (3.26 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(4) bond distances ranging from 2.85-3.04 Å. There is one shorter (2.93 Å) and one longer (3.37 Å) Ba(1)-F(1) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(5), two equivalent O(6), three equivalent O(2), and one F(2) atom. The Ba(2)-O(1) bond length is 3.11 Å. The Ba(2)-O(3) bond length is 3.31 Å. There is one shorter (2.81 Å) and one longer (2.87 Å) Ba(2)-O(5) bond length. There is one shorter (2.78 Å) and one longer (3.11 Å) Ba(2)-O(6) bond length. There are a spread of Ba(2)-O(2) bond distances ranging from 2.80-2.99 Å. The Ba(2)-F(2) bond length is 2.79 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-F(1) bond length is 1.65 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one F(2) atom. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-F(2) bond length is 1.64 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2) and one P(2) atom.