Li3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Ga(1) atoms. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Ga(1) atoms to form LiLi8Ga4 cuboctahedra that share corners with four equivalent Li(2)Li8Ga4 cuboctahedra, corners with eight equivalent Ga(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Ga4 cuboctahedra, faces with four equivalent Li(2)Li8Ga4 cuboctahedra, and faces with six equivalent Ga(1)Li12 cuboctahedra. Ga(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form GaLi12 cuboctahedra that share corners with four equivalent Ga(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Li12 cuboctahedra, faces with four equivalent Ga(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Ga4 cuboctahedra.
Li3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Ga(1) atoms. All Li(1)-Li(2) bond lengths are 2.77 Å. All Li(1)-Ga(1) bond lengths are 2.77 Å. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Ga(1) atoms to form LiLi8Ga4 cuboctahedra that share corners with four equivalent Li(2)Li8Ga4 cuboctahedra, corners with eight equivalent Ga(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Ga4 cuboctahedra, faces with four equivalent Li(2)Li8Ga4 cuboctahedra, and faces with six equivalent Ga(1)Li12 cuboctahedra. All Li(2)-Ga(1) bond lengths are 2.92 Å. Ga(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form GaLi12 cuboctahedra that share corners with four equivalent Ga(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Li12 cuboctahedra, faces with four equivalent Ga(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Ga4 cuboctahedra.