Li2MgZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Zr(1) is bonded to two O(1,1) and four O(2,2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mg(1), and one Zr(1) atom to form OLi3Mg2Zr octahedra that share corners with six O(1,1)Li3Mg2Zr octahedra; edges with four equivalent O(1)Li3Mg2Zr octahedra; and edges with eight O(2,2)Li3MgZr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Zr(1) atoms to form OLi3MgZr2 octahedra that share corners with six equivalent O(2)Li3MgZr2 octahedra; edges with four equivalent O(2)Li3MgZr2 octahedra; and edges with eight O(1,1)Li3Mg2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mg(1), and one Zr(1) atom to form OLi3Mg2Zr octahedra that share corners with six O(1,1)Li3Mg2Zr octahedra; edges with four equivalent O(1)Li3Mg2Zr octahedra; and edges with eight O(2,2)Li3MgZr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Zr(1) atoms to form OLi3MgZr2 octahedra that share corners with six O(2,2)Li3MgZr2 octahedra; edges with four equivalent O(2)Li3MgZr2 octahedra; and edges with eight O(1,1)Li3Mg2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-6°.
Li2MgZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Li(1)-O(1,1) bond lengths are 2.42 Å. All Li(1)-O(2,2) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Li(2)-O(2,2) bond lengths are 2.38 Å. All Li(2)-O(1,1) bond lengths are 2.14 Å. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Mg(1)-O(2) bond lengths are 2.14 Å. All Mg(1)-O(1,1) bond lengths are 2.14 Å. Zr(1) is bonded to two O(1,1) and four O(2,2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Zr(1)-O(1,1) bond lengths are 2.10 Å. All Zr(1)-O(2,2) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mg(1), and one Zr(1) atom to form OLi3Mg2Zr octahedra that share corners with six O(1,1)Li3Mg2Zr octahedra; edges with four equivalent O(1)Li3Mg2Zr octahedra; and edges with eight O(2,2)Li3MgZr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Zr(1) atoms to form OLi3MgZr2 octahedra that share corners with six equivalent O(2)Li3MgZr2 octahedra; edges with four equivalent O(2)Li3MgZr2 octahedra; and edges with eight O(1,1)Li3Mg2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mg(1), and one Zr(1) atom to form OLi3Mg2Zr octahedra that share corners with six O(1,1)Li3Mg2Zr octahedra; edges with four equivalent O(1)Li3Mg2Zr octahedra; and edges with eight O(2,2)Li3MgZr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Zr(1) atoms to form OLi3MgZr2 octahedra that share corners with six O(2,2)Li3MgZr2 octahedra; edges with four equivalent O(2)Li3MgZr2 octahedra; and edges with eight O(1,1)Li3Mg2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The O(2)-Mg(1) bond length is 2.14 Å.