Ca3MgFe2(CO3)6 is Calcite-derived structured and crystallizes in the trigonal P-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Ca site, Ca(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Fe(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom.
Ca3MgFe2(CO3)6 is Calcite-derived structured and crystallizes in the trigonal P-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca(1)-O(3) bond lengths are 2.39 Å. In the second Ca site, Ca(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca(2)-O(1) bond lengths are 2.41 Å. All Ca(2)-O(2) bond lengths are 2.39 Å. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg(1)-O(1) bond lengths are 2.13 Å. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Fe(1)-O(2) bond lengths are 2.15 Å. All Fe(1)-O(3) bond lengths are 2.15 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. All C(1)-O(3) bond lengths are 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(2)-O(1) bond lengths are 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All C(3)-O(2) bond lengths are 1.30 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Mg(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Fe(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one C(1) atom.