Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), two equivalent Br(5), and two equivalent Br(6) atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Y(1) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and two equivalent Br(1) atoms. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing BrBa2Y2 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom.
Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), two equivalent Br(5), and two equivalent Br(6) atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. The Ba(1)-Br(1) bond length is 3.41 Å. The Ba(1)-Br(2) bond length is 3.47 Å. The Ba(1)-Br(3) bond length is 3.34 Å. The Ba(1)-Br(4) bond length is 3.48 Å. There is one shorter (3.30 Å) and one longer (3.32 Å) Ba(1)-Br(5) bond length. There is one shorter (3.28 Å) and one longer (3.68 Å) Ba(1)-Br(6) bond length. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Both Ba(2)-Br(1) bond lengths are 3.41 Å. Both Ba(2)-Br(2) bond lengths are 3.26 Å. Both Ba(2)-Br(3) bond lengths are 3.37 Å. Both Ba(2)-Br(4) bond lengths are 3.27 Å. Y(1) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and two equivalent Br(1) atoms. The Y(1)-Br(2) bond length is 2.88 Å. The Y(1)-Br(3) bond length is 2.79 Å. The Y(1)-Br(4) bond length is 2.79 Å. The Y(1)-Br(5) bond length is 3.10 Å. The Y(1)-Br(6) bond length is 2.91 Å. There is one shorter (2.82 Å) and one longer (3.38 Å) Y(1)-Br(1) bond length. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing BrBa2Y2 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom.