Li10N3Br crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent Br(1) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(1) atoms. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi7 pentagonal bipyramids that share corners with four equivalent N(1)Li7 pentagonal bipyramids, corners with four equivalent Br(1)Li6 pentagonal pyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. Br(1) is bonded to six equivalent Li(2) atoms to form distorted BrLi6 pentagonal pyramids that share corners with twelve equivalent N(1)Li7 pentagonal bipyramids and faces with two equivalent Br(1)Li6 pentagonal pyramids.
Li10N3Br crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Both Li(1)-N(1) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent Br(1) atoms. Both Li(2)-N(1) bond lengths are 2.07 Å. Both Li(2)-Br(1) bond lengths are 2.88 Å. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(1) atoms. Both Li(3)-N(1) bond lengths are 1.93 Å. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Li(4)-N(1) bond lengths are 2.02 Å. N(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi7 pentagonal bipyramids that share corners with four equivalent N(1)Li7 pentagonal bipyramids, corners with four equivalent Br(1)Li6 pentagonal pyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. Br(1) is bonded to six equivalent Li(2) atoms to form distorted BrLi6 pentagonal pyramids that share corners with twelve equivalent N(1)Li7 pentagonal bipyramids and faces with two equivalent Br(1)Li6 pentagonal pyramids.