Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.
Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), and four equivalent F(1) atoms. The Ca(1)-O(2) bond length is 2.55 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-F(1) bond distances ranging from 2.34-2.47 Å. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The C(1)-O(2) bond length is 1.31 Å. Both C(1)-O(1) bond lengths are 1.29 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.