CsBi 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 Bi(3), two equivalent Bi(1), and three equivalent Bi(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Bi(2), three equivalent Bi(3), and three equivalent Bi(4) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Bi(1), one Bi(2), two equivalent Bi(3), and three equivalent Bi(4) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one Bi(4), two equivalent Bi(2), and three equivalent Bi(1) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one Cs(3), two equivalent Cs(1), three equivalent Cs(4), and two equivalent Bi(2) atoms. In the second Bi site, Bi(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 Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and two equivalent Bi(4) atoms. In the fourth Bi site, Bi(4) is bonded in a 9-coordinate geometry to one Cs(4), three equivalent Cs(2), three equivalent Cs(3), and two equivalent Bi(3) atoms.
CsBi 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 Bi(3), two equivalent Bi(1), and three equivalent Bi(2) atoms. The Cs(1)-Bi(3) bond length is 4.03 Å. There is one shorter (3.96 Å) and one longer (4.27 Å) Cs(1)-Bi(1) bond length. There are a spread of Cs(1)-Bi(2) bond distances ranging from 3.89-4.03 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Bi(2), three equivalent Bi(3), and three equivalent Bi(4) atoms. The Cs(2)-Bi(2) bond length is 4.54 Å. There are a spread of Cs(2)-Bi(3) bond distances ranging from 3.90-4.03 Å. There are a spread of Cs(2)-Bi(4) bond distances ranging from 4.06-4.29 Å. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Bi(1), one Bi(2), two equivalent Bi(3), and three equivalent Bi(4) atoms. The Cs(3)-Bi(1) bond length is 3.98 Å. The Cs(3)-Bi(2) bond length is 4.29 Å. There is one shorter (4.03 Å) and one longer (4.21 Å) Cs(3)-Bi(3) bond length. There are a spread of Cs(3)-Bi(4) bond distances ranging from 3.92-4.34 Å. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one Bi(4), two equivalent Bi(2), and three equivalent Bi(1) atoms. The Cs(4)-Bi(4) bond length is 4.27 Å. There is one shorter (3.96 Å) and one longer (4.26 Å) Cs(4)-Bi(2) bond length. There are a spread of Cs(4)-Bi(1) bond distances ranging from 3.87-4.15 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one Cs(3), two equivalent Cs(1), three equivalent Cs(4), and two equivalent Bi(2) atoms. There is one shorter (3.04 Å) and one longer (3.06 Å) Bi(1)-Bi(2) bond length. In the second Bi site, Bi(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 Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and two equivalent Bi(4) atoms. There is one shorter (3.05 Å) and one longer (3.07 Å) Bi(3)-Bi(4) bond length. In the fourth Bi site, Bi(4) is bonded in a 9-coordinate geometry to one Cs(4), three equivalent Cs(2), three equivalent Cs(3), and two equivalent Bi(3) atoms.