NaLiMg6O7 crystallizes in the tetragonal P4mm space group. Na(1) is bonded to one O(3) and four equivalent O(4) atoms to form NaO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Na(1)O5 square pyramids, and edges with four equivalent Li(1)O6 octahedra. 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 Na(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. 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, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. 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  a cornercorner with one Na(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(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 in a 5-coordinate geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. 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(5)Mg6 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted 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(5)Mg6 octahedra, edges with four equivalent O(4)Na2Li2Mg2 octahedra, and edges with four equivalent O(3)NaMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the third O site, O(3) is bonded to one Na(1), one Mg(2), and four equivalent Mg(4) atoms to form ONaMg5 octahedra that share corners with four equivalent O(3)NaMg5 octahedra, edges with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form ONa2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Na2Li2Mg2 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)NaMg5 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 distorted OMg6 octahedra that share corners with two equivalent O(4)Na2Li2Mg2 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 two equivalent O(3)NaMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-22°.
NaLiMg6O7 crystallizes in the tetragonal P4mm space group. Na(1) is bonded to one O(3) and four equivalent O(4) atoms to form NaO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Na(1)O5 square pyramids, and edges with four equivalent Li(1)O6 octahedra. The Na(1)-O(3) bond length is 2.20 Å. All Na(1)-O(4) bond lengths are 2.16 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 Na(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(2) bond length is 2.40 Å. All Li(1)-O(4) bond lengths are 2.15 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, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(2) bond length is 2.09 Å. All Mg(1)-O(5) bond lengths are 2.16 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  a cornercorner with one Na(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(1)O6 octahedra. The Mg(2)-O(3) bond length is 1.93 Å. All Mg(2)-O(5) bond lengths are 2.19 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 1.92 Å. The Mg(3)-O(5) bond length is 2.05 Å. Both Mg(3)-O(1) bond lengths are 2.16 Å. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. The Mg(4)-O(4) bond length is 2.05 Å. The Mg(4)-O(5) bond length is 2.68 Å. Both Mg(4)-O(2) bond lengths are 2.18 Å. Both Mg(4)-O(3) bond lengths are 2.18 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(5)Mg6 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted 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(5)Mg6 octahedra, edges with four equivalent O(4)Na2Li2Mg2 octahedra, and edges with four equivalent O(3)NaMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the third O site, O(3) is bonded to one Na(1), one Mg(2), and four equivalent Mg(4) atoms to form ONaMg5 octahedra that share corners with four equivalent O(3)NaMg5 octahedra, edges with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form ONa2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Na2Li2Mg2 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)NaMg5 octahedra, and edges with four equivalent O(4)Na2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 distorted OMg6 octahedra that share corners with two equivalent O(4)Na2Li2Mg2 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 two equivalent O(3)NaMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-22°.