BaYF5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one F(10), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(2), one F(4), one F(5), one F(6), one F(7), one F(8), one F(9), and two equivalent F(1) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom to form distorted edge-sharing YF7 pentagonal bipyramids. In the second Y site, Y(2) is bonded to one F(10), one F(2), one F(3), one F(5), one F(7), one F(8), and one F(9) atom to form distorted edge-sharing YF7 pentagonal bipyramids. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Y(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and one Y(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ba(1), one Y(1), and one Y(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Ba(1) and one Y(2) atom.
BaYF5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one F(10), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. The Ba(1)-F(10) bond length is 2.74 Å. The Ba(1)-F(2) bond length is 3.06 Å. The Ba(1)-F(3) bond length is 2.65 Å. The Ba(1)-F(4) bond length is 2.80 Å. The Ba(1)-F(5) bond length is 2.61 Å. The Ba(1)-F(6) bond length is 2.70 Å. The Ba(1)-F(7) bond length is 2.60 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(2), one F(4), one F(5), one F(6), one F(7), one F(8), one F(9), and two equivalent F(1) atoms. The Ba(2)-F(2) bond length is 3.15 Å. The Ba(2)-F(4) bond length is 2.73 Å. The Ba(2)-F(5) bond length is 2.76 Å. The Ba(2)-F(6) bond length is 2.85 Å. The Ba(2)-F(7) bond length is 2.77 Å. The Ba(2)-F(8) bond length is 2.69 Å. The Ba(2)-F(9) bond length is 2.74 Å. There is one shorter (2.98 Å) and one longer (3.04 Å) Ba(2)-F(1) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom to form distorted edge-sharing YF7 pentagonal bipyramids. The Y(1)-F(1) bond length is 2.18 Å. The Y(1)-F(2) bond length is 2.31 Å. The Y(1)-F(3) bond length is 2.25 Å. The Y(1)-F(4) bond length is 2.17 Å. The Y(1)-F(6) bond length is 2.19 Å. The Y(1)-F(8) bond length is 2.32 Å. The Y(1)-F(9) bond length is 2.30 Å. In the second Y site, Y(2) is bonded to one F(10), one F(2), one F(3), one F(5), one F(7), one F(8), and one F(9) atom to form distorted edge-sharing YF7 pentagonal bipyramids. The Y(2)-F(10) bond length is 2.17 Å. The Y(2)-F(2) bond length is 2.34 Å. The Y(2)-F(3) bond length is 2.32 Å. The Y(2)-F(5) bond length is 2.18 Å. The Y(2)-F(7) bond length is 2.19 Å. The Y(2)-F(8) bond length is 2.28 Å. The Y(2)-F(9) bond length is 2.31 Å. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Y(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and one Y(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ba(1), one Y(1), and one Y(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Ba(1) and one Y(2) atom.