CsGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent Ga(1), and eight equivalent Ga(2) atoms. In the second Cs site, Cs(2) is bonded in a 19-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent Ga(3), six equivalent Ga(2), and eight equivalent Ga(1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Cs(1), four equivalent Cs(2), three equivalent Ga(1), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a body-centered cubic geometry to four equivalent Cs(2) and four equivalent Ga(2) atoms.
CsGa3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent Ga(1), and eight equivalent Ga(2) atoms. All Cs(1)-Cs(2) bond lengths are 3.75 Å. All Cs(1)-Ga(1) bond lengths are 3.69 Å. All Cs(1)-Ga(2) bond lengths are 3.83 Å. In the second Cs site, Cs(2) is bonded in a 19-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent Ga(3), six equivalent Ga(2), and eight equivalent Ga(1) atoms. The Cs(2)-Cs(2) bond length is 3.73 Å. Both Cs(2)-Ga(3) bond lengths are 3.75 Å. There are four shorter (3.77 Å) and two longer (3.84 Å) Cs(2)-Ga(2) bond lengths. There are four shorter (3.78 Å) and four longer (4.13 Å) Cs(2)-Ga(1) bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Cs(1), four equivalent Cs(2), three equivalent Ga(1), and three equivalent Ga(2) atoms. There is one shorter (2.68 Å) and two longer (2.74 Å) Ga(1)-Ga(1) bond lengths. There is one shorter (2.58 Å) and two longer (2.83 Å) Ga(1)-Ga(2) bond lengths. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one Ga(2), one Ga(3), and three equivalent Ga(1) atoms. The Ga(2)-Ga(2) bond length is 2.46 Å. The Ga(2)-Ga(3) bond length is 2.60 Å. In the third Ga site, Ga(3) is bonded in a body-centered cubic geometry to four equivalent Cs(2) and four equivalent Ga(2) atoms.