KFeAs3H7O13 crystallizes in the monoclinic Pc space group. K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(13), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second As site, As(2) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third As site, As(3) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(12) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(13) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one As(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one As(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), one H(5), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one K(1), one Fe(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one As(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one As(2), one H(4), and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one As(3) and one H(7) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(2) atom.
KFeAs3H7O13 crystallizes in the monoclinic Pc space group. K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The K(1)-O(12) bond length is 2.85 Å. The K(1)-O(13) bond length is 2.88 Å. The K(1)-O(3) bond length is 2.90 Å. The K(1)-O(4) bond length is 2.84 Å. The K(1)-O(6) bond length is 2.76 Å. The K(1)-O(7) bond length is 2.90 Å. The K(1)-O(8) bond length is 2.95 Å. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.04 Å. The Fe(1)-O(8) bond length is 2.03 Å. The Fe(1)-O(9) bond length is 2.04 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(13), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. The As(1)-O(12) bond length is 1.76 Å. The As(1)-O(13) bond length is 1.76 Å. The As(1)-O(8) bond length is 1.70 Å. The As(1)-O(9) bond length is 1.70 Å. In the second As site, As(2) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The As(2)-O(1) bond length is 1.72 Å. The As(2)-O(10) bond length is 1.71 Å. The As(2)-O(3) bond length is 1.78 Å. The As(2)-O(6) bond length is 1.71 Å. In the third As site, As(3) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. The As(3)-O(11) bond length is 1.75 Å. The As(3)-O(2) bond length is 1.71 Å. The As(3)-O(4) bond length is 1.76 Å. The As(3)-O(7) bond length is 1.70 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(12) and one O(5) atom. The H(1)-O(12) bond length is 1.01 Å. The H(1)-O(5) bond length is 1.66 Å. In the second H site, H(2) is bonded in a distorted linear geometry to one O(13) and one O(5) atom. The H(2)-O(13) bond length is 1.02 Å. The H(2)-O(5) bond length is 1.66 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(10) and one O(4) atom. The H(4)-O(10) bond length is 1.64 Å. The H(4)-O(4) bond length is 1.02 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. The H(5)-O(5) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. The H(6)-O(5) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(11) atom. The H(7)-O(10) bond length is 1.48 Å. The H(7)-O(11) bond length is 1.06 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one As(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one As(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), one H(5), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one K(1), one Fe(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one As(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one As(2), one H(4), and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one As(3) and one H(7) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(2) atom.