BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and six equivalent F(1) atoms to form a mixture of face and edge-sharing BaO6F6 cuboctahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom.
BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and six equivalent F(1) atoms to form a mixture of face and edge-sharing BaO6F6 cuboctahedra. Both Ba(1)-O(1) bond lengths are 3.03 Å. Both Ba(1)-O(2) bond lengths are 2.96 Å. Both Ba(1)-O(3) bond lengths are 2.93 Å. There are a spread of Ba(1)-F(1) bond distances ranging from 2.85-2.97 Å. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 2.34 Å. The Cu(1)-O(3) bond length is 2.00 Å. Both Cu(1)-F(1) bond lengths are 1.95 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.31 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom.