LiMg6FeO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), four equivalent Mg(3), and one Fe(1) atom to form OLiMg4Fe octahedra that share corners with six equivalent O(1)LiMg4Fe octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, and edges with four equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.
LiMg6FeO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(1) bond lengths are 2.30 Å. All Li(1)-O(4) bond lengths are 2.12 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.11 Å. All Mg(1)-O(3) bond lengths are 2.12 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.17 Å. All Mg(2)-O(4) bond lengths are 2.12 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Mg(3)-O(3) bond length is 2.25 Å. The Mg(3)-O(4) bond length is 2.03 Å. Both Mg(3)-O(1) bond lengths are 2.14 Å. Both Mg(3)-O(2) bond lengths are 2.12 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(1) bond lengths are 1.97 Å. All Fe(1)-O(3) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), four equivalent Mg(3), and one Fe(1) atom to form OLiMg4Fe octahedra that share corners with six equivalent O(1)LiMg4Fe octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, and edges with four equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, edges with four equivalent O(1)LiMg4Fe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.