CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form distorted CsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cs(1)O6 octahedra, corners with four equivalent Mg(4)O5 square pyramids, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°. Li(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cs(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O5 square pyramids. The corner-sharing octahedra are not tilted. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O5 square pyramids. 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 Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, corners with four equivalent Mg(4)O5 square pyramids, and edges with four equivalent Cs(1)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), two equivalent O(2), and two equivalent O(3) atoms to form MgO5 square pyramids that share corners with two equivalent Cs(1)O6 octahedra, corners with two equivalent Mg(2)O5 square pyramids, corners with four equivalent Mg(4)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 90°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Cs(1), one Li(1), and four equivalent Mg(3) atoms to form distorted OCsLiMg4 octahedra that share corners with two equivalent O(2)CsLiMg4 octahedra, corners with four equivalent O(1)CsLiMg4 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Cs2Mg3 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Cs(1), one Li(1), and four equivalent Mg(4) atoms to form OCsLiMg4 octahedra that share corners with two equivalent O(1)CsLiMg4 octahedra, corners with four equivalent O(2)CsLiMg4 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with four equivalent O(3)Mg6 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with four equivalent O(2)CsLiMg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with four equivalent O(4)Li2Mg4 octahedra,  a cornercorner with one O(5)Cs2Mg3 square pyramid, edges with two equivalent O(1)CsLiMg4 octahedra, edges with two equivalent O(2)CsLiMg4 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to two equivalent Cs(1), one Mg(3), and two equivalent Mg(2) atoms to form distorted OCs2Mg3 square pyramids that share  a cornercorner with one O(4)Li2Mg4 octahedra, corners with two equivalent O(2)CsLiMg4 octahedra, corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with two equivalent O(1)CsLiMg4 octahedra, and edges with four equivalent O(5)Cs2Mg3 square pyramids. The corner-sharing octahedral tilt angles range from 0-84°.
CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form distorted CsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cs(1)O6 octahedra, corners with four equivalent Mg(4)O5 square pyramids, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°. The Cs(1)-O(1) bond length is 2.77 Å. The Cs(1)-O(2) bond length is 2.70 Å. All Cs(1)-O(5) bond lengths are 2.27 Å. Li(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cs(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O5 square pyramids. The corner-sharing octahedra are not tilted. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.01 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(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O5 square pyramids. The Mg(1)-O(3) bond length is 2.22 Å. All Mg(1)-O(4) bond lengths are 2.26 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 Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, corners with four equivalent Mg(4)O5 square pyramids, and edges with four equivalent Cs(1)O6 octahedra. The Mg(2)-O(3) bond length is 2.17 Å. All Mg(2)-O(5) bond lengths are 2.29 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 2.01 Å. The Mg(3)-O(5) bond length is 2.56 Å. Both Mg(3)-O(1) bond lengths are 2.26 Å. In the fourth Mg site, Mg(4) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MgO5 square pyramids that share corners with two equivalent Cs(1)O6 octahedra, corners with two equivalent Mg(2)O5 square pyramids, corners with four equivalent Mg(4)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 90°. The Mg(4)-O(4) bond length is 2.01 Å. Both Mg(4)-O(2) bond lengths are 2.26 Å. Both Mg(4)-O(3) bond lengths are 2.28 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Cs(1), one Li(1), and four equivalent Mg(3) atoms to form distorted OCsLiMg4 octahedra that share corners with two equivalent O(2)CsLiMg4 octahedra, corners with four equivalent O(1)CsLiMg4 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Cs2Mg3 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Cs(1), one Li(1), and four equivalent Mg(4) atoms to form OCsLiMg4 octahedra that share corners with two equivalent O(1)CsLiMg4 octahedra, corners with four equivalent O(2)CsLiMg4 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with four equivalent O(3)Mg6 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with four equivalent O(2)CsLiMg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with four equivalent O(4)Li2Mg4 octahedra,  a cornercorner with one O(5)Cs2Mg3 square pyramid, edges with two equivalent O(1)CsLiMg4 octahedra, edges with two equivalent O(2)CsLiMg4 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to two equivalent Cs(1), one Mg(3), and two equivalent Mg(2) atoms to form distorted OCs2Mg3 square pyramids that share  a cornercorner with one O(4)Li2Mg4 octahedra, corners with two equivalent O(2)CsLiMg4 octahedra, corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(5)Cs2Mg3 square pyramids, edges with two equivalent O(1)CsLiMg4 octahedra, and edges with four equivalent O(5)Cs2Mg3 square pyramids. The corner-sharing octahedral tilt angles range from 0-84°.