LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second O site, O(2) is bonded to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(4)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(6) bond length is 2.24 Å. Both Li(1)-O(4) bond lengths are 2.25 Å. Both Li(1)-O(5) bond lengths are 2.24 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. The Li(2)-O(4) bond length is 2.19 Å. The Li(2)-O(5) bond length is 2.20 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. Both Li(2)-O(6) bond lengths are 2.16 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Fe(1)-O(1) bond length is 2.18 Å. The Fe(1)-O(6) bond length is 1.93 Å. Both Fe(1)-O(2) bond lengths are 2.14 Å. Both Fe(1)-O(5) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Fe(2)-O(1) bond length is 2.25 Å. The Fe(2)-O(4) bond length is 2.05 Å. Both Fe(2)-O(2) bond lengths are 2.31 Å. Both Fe(2)-O(3) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. The Fe(3)-O(2) bond length is 2.24 Å. The Fe(3)-O(5) bond length is 2.05 Å. Both Fe(3)-O(1) bond lengths are 2.30 Å. Both Fe(3)-O(6) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Fe(4)-O(2) bond length is 2.18 Å. The Fe(4)-O(3) bond length is 1.93 Å. Both Fe(4)-O(1) bond lengths are 2.14 Å. Both Fe(4)-O(4) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second O site, O(2) is bonded to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(4)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.