KLi(WO3)6 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(9) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(12), and two equivalent O(1) atoms. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 1-31°. In the second W site, W(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 1-33°. In the third W site, W(3) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the fourth W site, W(4) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 3-29°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a T-shaped geometry to one K(1), one Li(1), and two equivalent W(1) atoms. In the second O site, O(1) is bonded in a T-shaped geometry to one Li(1), one W(1), and one W(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent W(2) atoms. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent W(1) atoms. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one K(1), one W(1), and one W(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one K(1), one W(2), and one W(4) atom. In the seventh O site, O(6) is bonded in a linear geometry to one W(3) and one W(4) atom. In the eighth O site, O(7) is bonded in a linear geometry to one W(3) and one W(4) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one W(2) and one W(4) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one K(1), one W(1), and one W(3) atom. In the eleventh O site, O(10) is bonded in a linear geometry to one W(1) and one W(2) atom. In the twelfth O site, O(11) is bonded in a T-shaped geometry to one Li(1) and two equivalent W(2) atoms.
KLi(WO3)6 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(9) atoms. The K(1)-O(12) bond length is 3.39 Å. The K(1)-O(2) bond length is 3.40 Å. The K(1)-O(3) bond length is 3.25 Å. Both K(1)-O(4) bond lengths are 3.28 Å. Both K(1)-O(5) bond lengths are 3.43 Å. Both K(1)-O(9) bond lengths are 3.36 Å. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(12), and two equivalent O(1) atoms. The Li(1)-O(11) bond length is 2.13 Å. The Li(1)-O(12) bond length is 2.14 Å. Both Li(1)-O(1) bond lengths are 2.03 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 1-31°. The W(1)-O(1) bond length is 1.96 Å. The W(1)-O(10) bond length is 1.93 Å. The W(1)-O(12) bond length is 2.00 Å. The W(1)-O(3) bond length is 1.91 Å. The W(1)-O(4) bond length is 1.95 Å. The W(1)-O(9) bond length is 1.91 Å. In the second W site, W(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 1-33°. The W(2)-O(1) bond length is 1.96 Å. The W(2)-O(10) bond length is 1.92 Å. The W(2)-O(11) bond length is 1.95 Å. The W(2)-O(2) bond length is 1.96 Å. The W(2)-O(5) bond length is 1.91 Å. The W(2)-O(8) bond length is 2.00 Å. In the third W site, W(3) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. The W(3)-O(6) bond length is 1.94 Å. The W(3)-O(7) bond length is 1.94 Å. Both W(3)-O(4) bond lengths are 1.97 Å. Both W(3)-O(9) bond lengths are 1.96 Å. In the fourth W site, W(4) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 3-29°. The W(4)-O(6) bond length is 1.95 Å. The W(4)-O(7) bond length is 1.94 Å. Both W(4)-O(5) bond lengths are 1.94 Å. Both W(4)-O(8) bond lengths are 1.93 Å. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a T-shaped geometry to one K(1), one Li(1), and two equivalent W(1) atoms. In the second O site, O(1) is bonded in a T-shaped geometry to one Li(1), one W(1), and one W(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent W(2) atoms. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent W(1) atoms. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one K(1), one W(1), and one W(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one K(1), one W(2), and one W(4) atom. In the seventh O site, O(6) is bonded in a linear geometry to one W(3) and one W(4) atom. In the eighth O site, O(7) is bonded in a linear geometry to one W(3) and one W(4) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one W(2) and one W(4) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one K(1), one W(1), and one W(3) atom. In the eleventh O site, O(10) is bonded in a linear geometry to one W(1) and one W(2) atom. In the twelfth O site, O(11) is bonded in a T-shaped geometry to one Li(1) and two equivalent W(2) atoms.