Cr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), two equivalent O(2), and one I(1) atom. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(1) atoms. 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(1) is bonded in a linear geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. I(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Cr(2) atoms.
Cr2PO4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), two equivalent O(2), and one I(1) atom. The Cr(1)-O(1) bond length is 2.01 Å. The Cr(1)-O(3) bond length is 2.09 Å. There is one shorter (2.11 Å) and one longer (2.12 Å) Cr(1)-O(2) bond length. The Cr(1)-I(1) bond length is 2.99 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(1) atoms. The Cr(2)-O(3) bond length is 2.07 Å. There is one shorter (2.12 Å) and one longer (2.15 Å) Cr(2)-O(4) bond length. There are a spread of Cr(2)-I(1) bond distances ranging from 2.89-3.42 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 1.50 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. I(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Cr(2) atoms.