Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ca site, Ca(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Ca(2), and one Mn(1) atom to form OCa5Mn octahedra that share corners with six equivalent O(1)Ca5Mn octahedra, edges with four equivalent O(1)Ca5Mn octahedra, and edges with eight equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with six equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedra are not tilted.
Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Ca(1)-O(1) bond lengths are 2.40 Å. All Ca(1)-O(2) bond lengths are 2.41 Å. In the second Ca site, Ca(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Ca(2)-O(2) bond lengths are 2.38 Å. All Ca(2)-O(1) bond lengths are 2.38 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Mn(1)-O(1) bond lengths are 2.35 Å. All Mn(1)-O(2) bond lengths are 2.35 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Ca(2), and one Mn(1) atom to form OCa5Mn octahedra that share corners with six equivalent O(1)Ca5Mn octahedra, edges with four equivalent O(1)Ca5Mn octahedra, and edges with eight equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with six equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedra are not tilted.