Ba2MoO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. Mo(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(2), and one F(3) atom to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Mo(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids.
Ba2MoO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. The Ba(1)-O(1) bond length is 2.99 Å. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(2) bond length. The Ba(1)-F(3) bond length is 2.86 Å. There is one shorter (2.71 Å) and one longer (2.76 Å) Ba(1)-F(1) bond length. There is one shorter (2.74 Å) and one longer (3.12 Å) Ba(1)-F(2) bond length. There is one shorter (2.75 Å) and one longer (2.80 Å) Ba(1)-F(4) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. The Ba(2)-O(2) bond length is 2.98 Å. The Ba(2)-O(3) bond length is 2.95 Å. There is one shorter (3.06 Å) and one longer (3.10 Å) Ba(2)-O(1) bond length. The Ba(2)-F(2) bond length is 2.86 Å. The Ba(2)-F(3) bond length is 2.91 Å. There is one shorter (2.66 Å) and one longer (2.85 Å) Ba(2)-F(1) bond length. There is one shorter (2.65 Å) and one longer (2.82 Å) Ba(2)-F(4) bond length. Mo(1) is bonded to one O(1), one O(2), two equivalent O(3), one F(2), and one F(3) atom to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. The Mo(1)-O(1) bond length is 1.77 Å. The Mo(1)-O(2) bond length is 1.78 Å. There is one shorter (1.88 Å) and one longer (2.01 Å) Mo(1)-O(3) bond length. The Mo(1)-F(2) bond length is 2.15 Å. The Mo(1)-F(3) bond length is 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Mo(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids.