Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Cl(1) atoms. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one Cr(1) atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(2)Ca3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Cr(1) atom. Cl(1) is bonded to six equivalent Ca(2) atoms to form ClCa6 octahedra that share corners with six equivalent O(2)Ca3Cr tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra.
Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Ca(1)-O(1) bond lengths are 2.40 Å. All Ca(1)-O(2) bond lengths are 2.44 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Cl(1) atoms. The Ca(2)-O(2) bond length is 2.37 Å. There are two shorter (2.35 Å) and two longer (2.48 Å) Ca(2)-O(3) bond lengths. Both Ca(2)-Cl(1) bond lengths are 3.09 Å. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Cr(1)-O(1) bond length is 1.71 Å. The Cr(1)-O(2) bond length is 1.74 Å. Both Cr(1)-O(3) bond lengths are 1.73 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one Cr(1) atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(2)Ca3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Cr(1) atom. Cl(1) is bonded to six equivalent Ca(2) atoms to form ClCa6 octahedra that share corners with six equivalent O(2)Ca3Cr tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra.