CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Sb(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form SbO3F3 octahedra that share corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom.
CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. The Cs(1)-O(1) bond length is 3.27 Å. The Cs(1)-O(2) bond length is 3.23 Å. The Cs(1)-O(4) bond length is 2.98 Å. There is one shorter (3.19 Å) and one longer (3.25 Å) Cs(1)-F(1) bond length. There is one shorter (3.03 Å) and one longer (3.37 Å) Cs(1)-F(2) bond length. There is one shorter (3.09 Å) and one longer (3.20 Å) Cs(1)-F(3) bond length. Sb(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form SbO3F3 octahedra that share corners with three equivalent P(1)O4 tetrahedra. The Sb(1)-O(1) bond length is 2.03 Å. The Sb(1)-O(2) bond length is 2.03 Å. The Sb(1)-O(3) bond length is 2.00 Å. The Sb(1)-F(1) bond length is 1.94 Å. The Sb(1)-F(2) bond length is 1.94 Å. The Sb(1)-F(3) bond length is 1.94 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(4) bond length is 1.48 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cs(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom.