Materials Data on NaGa4 by Materials Project
NaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to sixteen Ga atoms to form distorted NaGa16 hexagonal bipyramids that share edges with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with twelve equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are eight shorter (3.27 Å) and eight longer (3.55 Å) Na–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Na and eight Ga atoms to form distorted GaNa4Ga8 cuboctahedra that share corners with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with two equivalent GaNa4Ga8 cuboctahedra, edges with eight equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Na and five Ga atoms. The Ga–Ga bond length is 2.50 Å.