Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(1) and five equivalent Br(2) atoms. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to one Li(2), one Li(3), and four equivalent Li(1) atoms to form OLi6 octahedra that share corners with five equivalent O(1)Li6 octahedra and faces with four equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(3) and eight equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with four equivalent Br(1)Li12 cuboctahedra, faces with four equivalent Br(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li6 octahedra. In the second Br site, Br(2) is bonded in a 9-coordinate geometry to four equivalent Li(1) and five equivalent Li(2) atoms.
Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. Both Li(1)-O(1) bond lengths are 1.99 Å. Both Li(1)-Br(1) bond lengths are 2.84 Å. Both Li(1)-Br(2) bond lengths are 2.88 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(1) and five equivalent Br(2) atoms. The Li(2)-O(1) bond length is 1.93 Å. All Li(2)-Br(2) bond lengths are 2.82 Å. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. Both Li(3)-O(1) bond lengths are 2.01 Å. All Li(3)-Br(1) bond lengths are 2.82 Å. O(1) is bonded to one Li(2), one Li(3), and four equivalent Li(1) atoms to form OLi6 octahedra that share corners with five equivalent O(1)Li6 octahedra and faces with four equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(3) and eight equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with four equivalent Br(1)Li12 cuboctahedra, faces with four equivalent Br(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li6 octahedra. In the second Br site, Br(2) is bonded in a 9-coordinate geometry to four equivalent Li(1) and five equivalent Li(2) atoms.