Li7Fe7SiO16 crystallizes in the orthorhombic C222 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-24°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-24°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Si(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are five inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(5)Li3Fe3 octahedra, corners with two equivalent O(2)Li2Fe2Si square pyramids,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(4)Li3Fe3 octahedra,  an edgeedge with one O(2)Li2Fe2Si square pyramid, and edges with four equivalent O(1)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with four equivalent O(4)Li3Fe3 octahedra, corners with two equivalent O(1)Li2Fe2Si square pyramids, edges with three equivalent O(4)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(5)Li3Fe3 octahedra, and  an edgeedge with one O(1)Li2Fe2Si square pyramid. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Si(1) atom to form OLi2Fe2Si square pyramids that share corners with two equivalent O(4)Li3Fe3 octahedra, corners with two equivalent O(2)Li2Fe2Si square pyramids, corners with five equivalent O(1)Li2Fe2Si square pyramids,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra,  an edgeedge with one O(1)Li2Fe2Si square pyramid, and edges with two equivalent O(2)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fifth O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Si(1) atom to form distorted OLi2Fe2Si square pyramids that share corners with four equivalent O(3)Li3Fe3 octahedra,  a cornercorner with one O(2)Li2Fe2Si square pyramid, corners with four equivalent O(1)Li2Fe2Si square pyramids, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2Si square pyramids, and edges with four equivalent O(1)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles are 17°.
Li7Fe7SiO16 crystallizes in the orthorhombic C222 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-24°. Both Li(1)-O(1) bond lengths are 2.33 Å. Both Li(1)-O(2) bond lengths are 2.04 Å. Both Li(1)-O(3) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Li(2)-O(1) bond lengths are 2.00 Å. Both Li(2)-O(3) bond lengths are 2.38 Å. Both Li(2)-O(4) bond lengths are 2.02 Å. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. Both Li(3)-O(3) bond lengths are 2.06 Å. Both Li(3)-O(4) bond lengths are 2.35 Å. Both Li(3)-O(5) bond lengths are 2.04 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Li(4)-O(5) bond lengths are 2.34 Å. All Li(4)-O(4) bond lengths are 2.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-24°. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(2) bond lengths are 2.04 Å. Both Fe(1)-O(3) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Si(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Fe(2)-O(1) bond lengths are 2.09 Å. Both Fe(2)-O(3) bond lengths are 2.00 Å. Both Fe(2)-O(4) bond lengths are 2.10 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. Both Fe(3)-O(3) bond lengths are 2.06 Å. Both Fe(3)-O(4) bond lengths are 2.03 Å. Both Fe(3)-O(5) bond lengths are 2.04 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Both Fe(4)-O(5) bond lengths are 2.03 Å. All Fe(4)-O(4) bond lengths are 2.06 Å. Si(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Si(1)-O(2) bond lengths are 1.77 Å. All Si(1)-O(1) bond lengths are 1.88 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(3)Li3Fe3 octahedra, corners with two equivalent O(5)Li3Fe3 octahedra, corners with two equivalent O(2)Li2Fe2Si square pyramids,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(4)Li3Fe3 octahedra,  an edgeedge with one O(2)Li2Fe2Si square pyramid, and edges with four equivalent O(1)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with four equivalent O(4)Li3Fe3 octahedra, corners with two equivalent O(1)Li2Fe2Si square pyramids, edges with three equivalent O(4)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(5)Li3Fe3 octahedra, and  an edgeedge with one O(1)Li2Fe2Si square pyramid. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Si(1) atom to form OLi2Fe2Si square pyramids that share corners with two equivalent O(4)Li3Fe3 octahedra, corners with two equivalent O(2)Li2Fe2Si square pyramids, corners with five equivalent O(1)Li2Fe2Si square pyramids,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra,  an edgeedge with one O(1)Li2Fe2Si square pyramid, and edges with two equivalent O(2)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fifth O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Si(1) atom to form distorted OLi2Fe2Si square pyramids that share corners with four equivalent O(3)Li3Fe3 octahedra,  a cornercorner with one O(2)Li2Fe2Si square pyramid, corners with four equivalent O(1)Li2Fe2Si square pyramids, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2Si square pyramids, and edges with four equivalent O(1)Li2Fe2Si square pyramids. The corner-sharing octahedral tilt angles are 17°.