BaCaBO3F crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(9), two equivalent O(2), two equivalent O(8), one F(1), one F(2), and one F(3) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(5), one F(1), and one F(2) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(7), one O(9), two equivalent O(4), two equivalent O(6), one F(1), one F(2), and one F(3) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(8), one O(9), and two equivalent F(2) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the third Ca site, Ca(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and two equivalent F(3) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ca(2), one Ca(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), one Ca(3), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Ca(1), one Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Ca(1), one Ca(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ca(1), one Ca(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(3), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(2), one Ca(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one B(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ca(3) atoms.
BaCaBO3F crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(9), two equivalent O(2), two equivalent O(8), one F(1), one F(2), and one F(3) atom. The Ba(1)-O(3) bond length is 2.84 Å. The Ba(1)-O(9) bond length is 2.81 Å. There is one shorter (2.79 Å) and one longer (3.07 Å) Ba(1)-O(2) bond length. There is one shorter (2.77 Å) and one longer (2.99 Å) Ba(1)-O(8) bond length. The Ba(1)-F(1) bond length is 3.26 Å. The Ba(1)-F(2) bond length is 3.19 Å. The Ba(1)-F(3) bond length is 2.90 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(5), one F(1), and one F(2) atom. The Ba(2)-O(3) bond length is 2.77 Å. The Ba(2)-O(7) bond length is 2.75 Å. There is one shorter (2.85 Å) and one longer (2.92 Å) Ba(2)-O(1) bond length. There is one shorter (2.85 Å) and one longer (2.95 Å) Ba(2)-O(5) bond length. The Ba(2)-F(1) bond length is 2.99 Å. The Ba(2)-F(2) bond length is 2.90 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(7), one O(9), two equivalent O(4), two equivalent O(6), one F(1), one F(2), and one F(3) atom. The Ba(3)-O(7) bond length is 2.75 Å. The Ba(3)-O(9) bond length is 2.75 Å. There is one shorter (2.88 Å) and one longer (2.98 Å) Ba(3)-O(4) bond length. There is one shorter (2.82 Å) and one longer (2.88 Å) Ba(3)-O(6) bond length. The Ba(3)-F(1) bond length is 2.93 Å. The Ba(3)-F(2) bond length is 3.12 Å. The Ba(3)-F(3) bond length is 3.12 Å. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. The Ca(1)-O(2) bond length is 2.47 Å. The Ca(1)-O(3) bond length is 2.29 Å. The Ca(1)-O(4) bond length is 2.39 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.48 Å. There is one shorter (2.24 Å) and one longer (2.25 Å) Ca(1)-F(1) bond length. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(8), one O(9), and two equivalent F(2) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. The Ca(2)-O(1) bond length is 2.48 Å. The Ca(2)-O(4) bond length is 2.41 Å. The Ca(2)-O(5) bond length is 2.39 Å. The Ca(2)-O(8) bond length is 2.48 Å. The Ca(2)-O(9) bond length is 2.30 Å. There is one shorter (2.24 Å) and one longer (2.25 Å) Ca(2)-F(2) bond length. In the third Ca site, Ca(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and two equivalent F(3) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. The Ca(3)-O(1) bond length is 2.45 Å. The Ca(3)-O(2) bond length is 2.43 Å. The Ca(3)-O(6) bond length is 2.45 Å. The Ca(3)-O(7) bond length is 2.37 Å. The Ca(3)-O(8) bond length is 2.46 Å. There is one shorter (2.24 Å) and one longer (2.26 Å) Ca(3)-F(3) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(4) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. The B(2)-O(3) bond length is 1.39 Å. The B(2)-O(7) bond length is 1.39 Å. The B(2)-O(9) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. The B(3)-O(5) bond length is 1.39 Å. The B(3)-O(6) bond length is 1.39 Å. The B(3)-O(8) bond length is 1.40 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ca(2), one Ca(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), one Ca(3), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Ca(1), one Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Ca(1), one Ca(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ca(1), one Ca(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(3), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(2), one Ca(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one B(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ca(3) atoms.