Ca(MoO3)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(6), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(2), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mo(2) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Mo(1) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mo(1) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Mo(2) atoms.
Ca(MoO3)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(1)-O(5) bond length is 2.44 Å. The Ca(1)-O(7) bond length is 2.50 Å. Both Ca(1)-O(1) bond lengths are 2.48 Å. Both Ca(1)-O(3) bond lengths are 2.64 Å. Both Ca(1)-O(4) bond lengths are 2.66 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(6), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ca(2)-O(6) bond length is 2.44 Å. The Ca(2)-O(8) bond length is 2.50 Å. Both Ca(2)-O(2) bond lengths are 2.48 Å. Both Ca(2)-O(3) bond lengths are 2.67 Å. Both Ca(2)-O(4) bond lengths are 2.63 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. The Mo(1)-O(1) bond length is 1.96 Å. The Mo(1)-O(2) bond length is 1.96 Å. The Mo(1)-O(3) bond length is 1.97 Å. The Mo(1)-O(4) bond length is 1.98 Å. The Mo(1)-O(6) bond length is 1.98 Å. The Mo(1)-O(7) bond length is 1.96 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. The Mo(2)-O(1) bond length is 1.96 Å. The Mo(2)-O(2) bond length is 1.96 Å. The Mo(2)-O(3) bond length is 1.98 Å. The Mo(2)-O(4) bond length is 1.97 Å. The Mo(2)-O(5) bond length is 1.98 Å. The Mo(2)-O(8) bond length is 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(2), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mo(2) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Mo(1) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mo(1) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Mo(2) atoms.