Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 6-coordinate geometry to four equivalent H(1) and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one Se(1), and one Se(2) atom to form corner-sharing BH2Se2 tetrahedra. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent Se(1) atoms to form corner-sharing BH2Se2 tetrahedra. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one B(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra.
Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 6-coordinate geometry to four equivalent H(1) and two equivalent Br(1) atoms. There are two shorter (3.23 Å) and two longer (3.30 Å) Cs(1)-H(1) bond lengths. There is one shorter (3.67 Å) and one longer (3.72 Å) Cs(1)-Br(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one Se(1), and one Se(2) atom to form corner-sharing BH2Se2 tetrahedra. Both B(1)-H(1) bond lengths are 1.21 Å. The B(1)-Se(1) bond length is 2.07 Å. The B(1)-Se(2) bond length is 2.07 Å. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent Se(1) atoms to form corner-sharing BH2Se2 tetrahedra. The B(2)-H(2) bond length is 1.21 Å. The B(2)-H(3) bond length is 1.21 Å. Both B(2)-Se(1) bond lengths are 2.07 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one B(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra.