CaFeSO crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) and three equivalent O(1) atoms. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form corner-sharing FeS3O tetrahedra. S(1) is bonded to three equivalent Ca(1) and three equivalent Fe(1) atoms to form distorted SCa3Fe3 octahedra that share corners with six equivalent O(1)Ca3Fe tetrahedra, edges with six equivalent S(1)Ca3Fe3 octahedra, and edges with three equivalent O(1)Ca3Fe tetrahedra. O(1) is bonded to three equivalent Ca(1) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent S(1)Ca3Fe3 octahedra, corners with six equivalent O(1)Ca3Fe tetrahedra, and edges with three equivalent S(1)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 24-66°.
CaFeSO crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) and three equivalent O(1) atoms. All Ca(1)-S(1) bond lengths are 3.03 Å. All Ca(1)-O(1) bond lengths are 2.31 Å. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form corner-sharing FeS3O tetrahedra. All Fe(1)-S(1) bond lengths are 2.39 Å. The Fe(1)-O(1) bond length is 1.93 Å. S(1) is bonded to three equivalent Ca(1) and three equivalent Fe(1) atoms to form distorted SCa3Fe3 octahedra that share corners with six equivalent O(1)Ca3Fe tetrahedra, edges with six equivalent S(1)Ca3Fe3 octahedra, and edges with three equivalent O(1)Ca3Fe tetrahedra. O(1) is bonded to three equivalent Ca(1) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent S(1)Ca3Fe3 octahedra, corners with six equivalent O(1)Ca3Fe tetrahedra, and edges with three equivalent S(1)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 24-66°.