Li3As crystallizes in the trigonal P-3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent As(1) atoms to form face-sharing LiLi6As6 cuboctahedra. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent As(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(1) and four equivalent As(1) atoms. As(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and eight equivalent Li(3) atoms.
Li3As crystallizes in the trigonal P-3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent As(1) atoms to form face-sharing LiLi6As6 cuboctahedra. All Li(1)-Li(3) bond lengths are 2.65 Å. All Li(1)-As(1) bond lengths are 3.07 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent As(1) atoms. All Li(2)-As(1) bond lengths are 2.55 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(1) and four equivalent As(1) atoms. There are a spread of Li(3)-As(1) bond distances ranging from 2.53-2.90 Å. As(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and eight equivalent Li(3) atoms.