BaYF5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(8), one F(9), two equivalent F(15), and two equivalent F(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(10), one F(11), one F(14), one F(2), one F(4), one F(5), one F(6), one F(8), and two equivalent F(13) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(11), one F(13), one F(14), one F(3), one F(5), one F(9), and two equivalent F(7) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(11), one F(12), one F(13), one F(3), one F(5), one F(9), and two equivalent F(2) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(6), one F(8), and two equivalent F(10) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(3), one Y(1), and one Y(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to two equivalent Ba(3) and one Y(3) atom. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(2), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F site, F(9) is bonded to one Ba(1), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F site, F(10) is bonded to one Ba(1), one Ba(2), and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F site, F(11) is bonded to one Ba(2), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Y(1), and one Y(2) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Y(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifteenth F site, F(15) is bonded to two equivalent Ba(1), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra.
BaYF5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(8), one F(9), two equivalent F(15), and two equivalent F(6) atoms. The Ba(1)-F(1) bond length is 3.14 Å. The Ba(1)-F(10) bond length is 2.72 Å. The Ba(1)-F(12) bond length is 3.27 Å. The Ba(1)-F(4) bond length is 2.70 Å. The Ba(1)-F(8) bond length is 2.75 Å. The Ba(1)-F(9) bond length is 2.83 Å. There is one shorter (2.80 Å) and one longer (2.95 Å) Ba(1)-F(15) bond length. There is one shorter (2.82 Å) and one longer (3.05 Å) Ba(1)-F(6) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(10), one F(11), one F(14), one F(2), one F(4), one F(5), one F(6), one F(8), and two equivalent F(13) atoms. The Ba(2)-F(10) bond length is 2.77 Å. The Ba(2)-F(11) bond length is 2.71 Å. The Ba(2)-F(14) bond length is 3.02 Å. The Ba(2)-F(2) bond length is 2.88 Å. The Ba(2)-F(4) bond length is 2.64 Å. The Ba(2)-F(5) bond length is 2.78 Å. The Ba(2)-F(6) bond length is 2.73 Å. The Ba(2)-F(8) bond length is 2.84 Å. There is one shorter (2.78 Å) and one longer (2.97 Å) Ba(2)-F(13) bond length. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(11), one F(13), one F(14), one F(3), one F(5), one F(9), and two equivalent F(7) atoms. The Ba(3)-F(11) bond length is 2.70 Å. The Ba(3)-F(13) bond length is 2.75 Å. The Ba(3)-F(14) bond length is 2.55 Å. The Ba(3)-F(3) bond length is 2.88 Å. The Ba(3)-F(5) bond length is 2.80 Å. The Ba(3)-F(9) bond length is 2.68 Å. There is one shorter (2.58 Å) and one longer (2.75 Å) Ba(3)-F(7) bond length. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(11), one F(12), one F(13), one F(3), one F(5), one F(9), and two equivalent F(2) atoms. The Y(1)-F(11) bond length is 2.45 Å. The Y(1)-F(12) bond length is 2.22 Å. The Y(1)-F(13) bond length is 2.23 Å. The Y(1)-F(3) bond length is 2.30 Å. The Y(1)-F(5) bond length is 2.21 Å. The Y(1)-F(9) bond length is 2.53 Å. There is one shorter (2.32 Å) and one longer (2.33 Å) Y(1)-F(2) bond length. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(6), one F(8), and two equivalent F(10) atoms. The Y(2)-F(1) bond length is 2.26 Å. The Y(2)-F(12) bond length is 2.25 Å. The Y(2)-F(14) bond length is 2.16 Å. The Y(2)-F(15) bond length is 2.38 Å. The Y(2)-F(6) bond length is 2.28 Å. The Y(2)-F(8) bond length is 2.39 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Y(2)-F(10) bond length. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. The Y(3)-F(1) bond length is 2.26 Å. The Y(3)-F(11) bond length is 2.34 Å. The Y(3)-F(15) bond length is 2.38 Å. The Y(3)-F(3) bond length is 2.34 Å. The Y(3)-F(4) bond length is 2.22 Å. The Y(3)-F(7) bond length is 2.21 Å. The Y(3)-F(8) bond length is 2.41 Å. The Y(3)-F(9) bond length is 2.36 Å. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(3), one Y(1), and one Y(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to two equivalent Ba(3) and one Y(3) atom. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(2), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F site, F(9) is bonded to one Ba(1), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F site, F(10) is bonded to one Ba(1), one Ba(2), and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F site, F(11) is bonded to one Ba(2), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Y(1), and one Y(2) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Y(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifteenth F site, F(15) is bonded to two equivalent Ba(1), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra.