BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent Y(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with two equivalent Y(1)Br6 octahedra, corners with four equivalent Ba(1)Br7 pentagonal bipyramids, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms.
BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent Y(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. The Ba(1)-Br(3) bond length is 3.39 Å. Both Ba(1)-Br(1) bond lengths are 3.20 Å. There are two shorter (3.35 Å) and two longer (3.43 Å) Ba(1)-Br(2) bond lengths. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with two equivalent Y(1)Br6 octahedra, corners with four equivalent Ba(1)Br7 pentagonal bipyramids, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. Both Y(1)-Br(1) bond lengths are 2.75 Å. Both Y(1)-Br(2) bond lengths are 2.82 Å. Both Y(1)-Br(3) bond lengths are 2.86 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms.