Cs(BBr)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1), three equivalent Br(3), and six equivalent Br(2) atoms to form distorted edge-sharing CsBr12 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Br(1) and six equivalent Br(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Br(3) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Br(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Br(4) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(4) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Cs(1) and one B(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(3) atom.
Cs(BBr)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1), three equivalent Br(3), and six equivalent Br(2) atoms to form distorted edge-sharing CsBr12 cuboctahedra. All Cs(1)-Br(1) bond lengths are 3.89 Å. All Cs(1)-Br(3) bond lengths are 3.90 Å. There are three shorter (3.79 Å) and three longer (3.99 Å) Cs(1)-Br(2) bond lengths. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Br(1) and six equivalent Br(4) atoms. All Cs(2)-Br(1) bond lengths are 3.80 Å. There are three shorter (3.75 Å) and three longer (4.26 Å) Cs(2)-Br(4) bond lengths. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Br(3) atom. The B(1)-Br(3) bond length is 1.95 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Br(2) atom. The B(2)-Br(2) bond length is 1.96 Å. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Br(4) atom. The B(3)-Br(4) bond length is 1.95 Å. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Br(1) atom. The B(4)-Br(1) bond length is 1.96 Å. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(4) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Cs(1) and one B(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(3) atom.