Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form OCa3Si tetrahedra that share corners with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form FCa6 octahedra that share corners with six equivalent O(2)Ca3Si tetrahedra and faces with two equivalent F(1)Ca6 octahedra.
Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. The Ca(1)-O(2) bond length is 2.36 Å. The Ca(1)-O(3) bond length is 2.35 Å. Both Ca(1)-O(1) bond lengths are 2.54 Å. There is one shorter (2.38 Å) and one longer (2.65 Å) Ca(1)-F(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. The Ca(2)-O(2) bond length is 2.28 Å. The Ca(2)-O(3) bond length is 2.43 Å. There is one shorter (2.37 Å) and one longer (2.40 Å) Ca(2)-O(1) bond length. There is one shorter (2.48 Å) and one longer (2.57 Å) Ca(2)-F(1) bond length. Si(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Si(1)-O(2) bond length is 1.68 Å. The Si(1)-O(3) bond length is 1.67 Å. Both Si(1)-O(1) bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form OCa3Si tetrahedra that share corners with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form FCa6 octahedra that share corners with six equivalent O(2)Ca3Si tetrahedra and faces with two equivalent F(1)Ca6 octahedra.