Ba7B4Se13 crystallizes in the monoclinic C2/c space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(6), one Se(7), two equivalent Se(1), and two equivalent Se(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(1), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(7) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one Se(1), one Se(5), and one Se(6) atom. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(4), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one B(1) atom.
Ba7B4Se13 crystallizes in the monoclinic C2/c space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(4) atoms. The Ba(1)-Se(2) bond length is 3.28 Å. The Ba(1)-Se(3) bond length is 3.44 Å. The Ba(1)-Se(5) bond length is 3.37 Å. The Ba(1)-Se(6) bond length is 3.28 Å. There is one shorter (3.42 Å) and one longer (3.52 Å) Ba(1)-Se(1) bond length. There is one shorter (3.35 Å) and one longer (3.40 Å) Ba(1)-Se(4) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(6), one Se(7), two equivalent Se(1), and two equivalent Se(4) atoms. The Ba(2)-Se(2) bond length is 3.27 Å. The Ba(2)-Se(3) bond length is 3.26 Å. The Ba(2)-Se(6) bond length is 3.56 Å. The Ba(2)-Se(7) bond length is 3.36 Å. There is one shorter (3.33 Å) and one longer (3.45 Å) Ba(2)-Se(1) bond length. There is one shorter (3.43 Å) and one longer (3.54 Å) Ba(2)-Se(4) bond length. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(1), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(7) atoms. The Ba(3)-Se(2) bond length is 3.22 Å. Both Ba(3)-Se(1) bond lengths are 3.55 Å. Both Ba(3)-Se(4) bond lengths are 3.55 Å. Both Ba(3)-Se(5) bond lengths are 3.59 Å. Both Ba(3)-Se(7) bond lengths are 3.48 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(6) atoms. Both Ba(4)-Se(3) bond lengths are 3.52 Å. Both Ba(4)-Se(5) bond lengths are 3.36 Å. There are two shorter (3.42 Å) and two longer (3.45 Å) Ba(4)-Se(6) bond lengths. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(7) atoms. Both Ba(5)-Se(3) bond lengths are 3.35 Å. Both Ba(5)-Se(5) bond lengths are 3.43 Å. There are two shorter (3.35 Å) and two longer (3.45 Å) Ba(5)-Se(7) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(7) atom. The B(1)-Se(3) bond length is 1.95 Å. The B(1)-Se(4) bond length is 1.99 Å. The B(1)-Se(7) bond length is 1.95 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one Se(1), one Se(5), and one Se(6) atom. The B(2)-Se(1) bond length is 1.99 Å. The B(2)-Se(5) bond length is 1.95 Å. The B(2)-Se(6) bond length is 1.95 Å. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(4), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one B(1) atom.