KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form KO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent K(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. Li(1) is bonded to one O(3) and four equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent K(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent K(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-19°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), and four equivalent Mg(3) atoms to form OKMg5 octahedra that share corners with two equivalent O(2)KMg5 octahedra, corners with four equivalent O(1)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one K(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted OKMg5 octahedra that share corners with two equivalent O(1)KMg5 octahedra, corners with four equivalent O(2)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with four equivalent O(3)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(2)KMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OK2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)K2Li2Mg2 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(4)K2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(1), and two equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(4)K2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°.
KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form KO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent K(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. The K(1)-O(1) bond length is 2.45 Å. The K(1)-O(2) bond length is 2.39 Å. All K(1)-O(4) bond lengths are 2.25 Å. Li(1) is bonded to one O(3) and four equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent K(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The Li(1)-O(3) bond length is 2.06 Å. All Li(1)-O(4) bond lengths are 2.26 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(2) bond length is 1.96 Å. All Mg(1)-O(5) bond lengths are 2.24 Å. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one Li(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The Mg(2)-O(3) bond length is 1.98 Å. All Mg(2)-O(5) bond lengths are 2.26 Å. In the third Mg site, Mg(3) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. The Mg(3)-O(4) bond length is 1.97 Å. The Mg(3)-O(5) bond length is 2.10 Å. Both Mg(3)-O(1) bond lengths are 2.25 Å. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent K(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-19°. The Mg(4)-O(4) bond length is 2.25 Å. The Mg(4)-O(5) bond length is 2.45 Å. Both Mg(4)-O(2) bond lengths are 2.27 Å. Both Mg(4)-O(3) bond lengths are 2.24 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), and four equivalent Mg(3) atoms to form OKMg5 octahedra that share corners with two equivalent O(2)KMg5 octahedra, corners with four equivalent O(1)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one K(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted OKMg5 octahedra that share corners with two equivalent O(1)KMg5 octahedra, corners with four equivalent O(2)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with four equivalent O(3)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(2)KMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OK2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)K2Li2Mg2 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(4)K2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(1), and two equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(4)K2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°.