Li6NBr3 crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted linear geometry to one N(1), one Br(2), and four equivalent Br(1) atoms. N(1) is bonded to six equivalent Li(1) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to twelve equivalent Li(1) atoms to form distorted BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, faces with six equivalent Br(1)Li12 cuboctahedra, faces with four equivalent N(1)Li6 octahedra, and faces with four equivalent Br(2)Li6 octahedra. In the second Br site, Br(2) is bonded to six equivalent Li(1) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.
Li6NBr3 crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted linear geometry to one N(1), one Br(2), and four equivalent Br(1) atoms. The Li(1)-N(1) bond length is 1.92 Å. The Li(1)-Br(2) bond length is 2.60 Å. All Li(1)-Br(1) bond lengths are 3.22 Å. N(1) is bonded to six equivalent Li(1) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to twelve equivalent Li(1) atoms to form distorted BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, faces with six equivalent Br(1)Li12 cuboctahedra, faces with four equivalent N(1)Li6 octahedra, and faces with four equivalent Br(2)Li6 octahedra. In the second Br site, Br(2) is bonded to six equivalent Li(1) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.