Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(7), two equivalent Br(5), and two equivalent Br(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(4), one Br(5), one Br(6), one Br(7), two equivalent Br(2), and two equivalent Br(3) atoms. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. 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 to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the sixth Br site, Br(6) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom.
Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(7), two equivalent Br(5), and two equivalent Br(6) atoms. The Ba(1)-Br(1) bond length is 3.49 Å. The Ba(1)-Br(2) bond length is 3.52 Å. The Ba(1)-Br(3) bond length is 3.43 Å. The Ba(1)-Br(4) bond length is 3.30 Å. The Ba(1)-Br(7) bond length is 3.52 Å. There is one shorter (3.36 Å) and one longer (3.38 Å) Ba(1)-Br(5) bond length. There is one shorter (3.41 Å) and one longer (3.56 Å) Ba(1)-Br(6) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(4), one Br(5), one Br(6), one Br(7), two equivalent Br(2), and two equivalent Br(3) atoms. The Ba(2)-Br(1) bond length is 3.58 Å. The Ba(2)-Br(4) bond length is 3.30 Å. The Ba(2)-Br(5) bond length is 3.43 Å. The Ba(2)-Br(6) bond length is 3.40 Å. The Ba(2)-Br(7) bond length is 3.42 Å. There is one shorter (3.46 Å) and one longer (3.55 Å) Ba(2)-Br(2) bond length. Both Ba(2)-Br(3) bond lengths are 3.44 Å. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. The Y(1)-Br(1) bond length is 2.85 Å. The Y(1)-Br(2) bond length is 2.91 Å. The Y(1)-Br(3) bond length is 2.99 Å. The Y(1)-Br(4) bond length is 2.91 Å. The Y(1)-Br(5) bond length is 2.97 Å. The Y(1)-Br(6) bond length is 2.91 Å. The Y(1)-Br(7) bond length is 2.85 Å. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. 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 to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the sixth Br site, Br(6) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom.