KLiPH2O4F crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent P(1)O3F tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Li(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Li(1), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Li(1), and one P(1) atom. F(1) is bonded in a distorted single-bond geometry to one K(1) and one P(1) atom.
KLiPH2O4F crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. The K(1)-O(1) bond length is 2.88 Å. The K(1)-O(4) bond length is 3.02 Å. There is one shorter (2.78 Å) and one longer (2.81 Å) K(1)-O(2) bond length. There is one shorter (2.90 Å) and one longer (2.94 Å) K(1)-O(3) bond length. The K(1)-F(1) bond length is 2.80 Å. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent P(1)O3F tetrahedra. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.02 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-F(1) bond length is 1.63 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Li(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Li(1), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Li(1), and one P(1) atom. F(1) is bonded in a distorted single-bond geometry to one K(1) and one P(1) atom.