CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. 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 Mg(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. 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 Li(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 0-8°. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form distorted MgO5 square pyramids that share 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 distorted 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 distorted MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-13°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(3)Mg5 square pyramids, edges with four equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OCs2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with two equivalent O(3)Mg5 square pyramids, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Cs2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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)Cs2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°.
CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. All Cs(1)-O(4) bond lengths are 2.40 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 Mg(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Li(1)-O(1) bond length is 2.32 Å. The Li(1)-O(2) bond length is 2.13 Å. All Li(1)-O(4) bond lengths are 2.28 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 Li(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 0-8°. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(2) bond length is 2.01 Å. All Mg(1)-O(5) bond lengths are 2.28 Å. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form distorted MgO5 square pyramids that share 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 1.89 Å. All Mg(2)-O(5) bond lengths are 2.30 Å. In the third Mg site, Mg(3) is bonded in a distorted 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 2.13 Å. The Mg(3)-O(5) bond length is 1.99 Å. Both Mg(3)-O(1) bond lengths are 2.28 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 distorted MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-13°. The Mg(4)-O(4) bond length is 1.97 Å. The Mg(4)-O(5) bond length is 2.42 Å. Both Mg(4)-O(2) bond lengths are 2.29 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 Li(1), one Mg(1), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(3)Mg5 square pyramids, edges with four equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OCs2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with two equivalent O(3)Mg5 square pyramids, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Cs2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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)Cs2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°.