CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one Sb(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), two equivalent Sb(3), and three equivalent Sb(4) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(2), and three equivalent Sb(1) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Cs(3), two equivalent Cs(1), three equivalent Cs(4), and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(4), three equivalent Cs(1), and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a 9-coordinate geometry to one Cs(4), three equivalent Cs(2), three equivalent Cs(3), and two equivalent Sb(3) atoms.
CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(1), and three equivalent Sb(2) atoms. The Cs(1)-Sb(3) bond length is 3.95 Å. There is one shorter (3.91 Å) and one longer (4.09 Å) Cs(1)-Sb(1) bond length. There are a spread of Cs(1)-Sb(2) bond distances ranging from 3.83-4.01 Å. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one Sb(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. The Cs(2)-Sb(2) bond length is 4.50 Å. There are a spread of Cs(2)-Sb(3) bond distances ranging from 3.84-3.96 Å. There are a spread of Cs(2)-Sb(4) bond distances ranging from 3.96-4.35 Å. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), two equivalent Sb(3), and three equivalent Sb(4) atoms. The Cs(3)-Sb(1) bond length is 3.88 Å. The Cs(3)-Sb(2) bond length is 4.41 Å. There is one shorter (3.94 Å) and one longer (4.09 Å) Cs(3)-Sb(3) bond length. There are a spread of Cs(3)-Sb(4) bond distances ranging from 3.85-4.27 Å. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(2), and three equivalent Sb(1) atoms. The Cs(4)-Sb(4) bond length is 4.27 Å. There is one shorter (3.90 Å) and one longer (4.08 Å) Cs(4)-Sb(2) bond length. There are a spread of Cs(4)-Sb(1) bond distances ranging from 3.81-4.07 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Cs(3), two equivalent Cs(1), three equivalent Cs(4), and two equivalent Sb(2) atoms. There is one shorter (2.87 Å) and one longer (2.89 Å) Sb(1)-Sb(2) bond length. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(4), three equivalent Cs(1), and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and two equivalent Sb(4) atoms. There is one shorter (2.88 Å) and one longer (2.90 Å) Sb(3)-Sb(4) bond length. In the fourth Sb site, Sb(4) is bonded in a 9-coordinate geometry to one Cs(4), three equivalent Cs(2), three equivalent Cs(3), and two equivalent Sb(3) atoms.