K2FeP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent F(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and two equivalent F(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(2), and one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Fe(1), and one H(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(1), and one H(2) atom.
K2FeP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent F(2) atoms. The K(1)-O(2) bond length is 2.74 Å. The K(1)-O(4) bond length is 2.86 Å. The K(1)-O(5) bond length is 2.85 Å. The K(1)-O(7) bond length is 2.88 Å. The K(1)-O(8) bond length is 2.84 Å. Both K(1)-F(2) bond lengths are 2.75 Å. In the second K site, K(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and two equivalent F(1) atoms. The K(2)-O(1) bond length is 2.72 Å. The K(2)-O(3) bond length is 2.90 Å. The K(2)-O(6) bond length is 2.81 Å. The K(2)-O(7) bond length is 2.86 Å. The K(2)-O(8) bond length is 2.86 Å. There is one shorter (2.73 Å) and one longer (2.78 Å) K(2)-F(1) bond length. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-F(1) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 1.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.55 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(1) atom. The H(1)-O(3) bond length is 1.01 Å. The H(1)-F(1) bond length is 1.60 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(2) atom. The H(2)-O(4) bond length is 1.01 Å. The H(2)-F(2) bond length is 1.64 Å. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. The H(3)-O(7) bond length is 1.12 Å. The H(3)-O(8) bond length is 1.32 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one K(2), one P(2), and one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Fe(1), and one H(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Fe(1), and one H(2) atom.