CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra.
CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.70 Å. The Ca(1)-O(4) bond length is 2.66 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.31 Å. There is one shorter (2.36 Å) and one longer (2.85 Å) Ca(1)-O(2) bond length. There is one shorter (2.35 Å) and one longer (2.80 Å) Ca(1)-O(3) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ca(2)-O(2) bond length is 2.61 Å. The Ca(2)-O(3) bond length is 2.62 Å. The Ca(2)-O(5) bond length is 2.33 Å. The Ca(2)-O(6) bond length is 2.41 Å. There is one shorter (2.42 Å) and one longer (2.79 Å) Ca(2)-O(1) bond length. There is one shorter (2.36 Å) and one longer (2.84 Å) Ca(2)-O(4) bond length. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Mo(1)-O(3) bond lengths are 2.12 Å. Both Mo(1)-O(4) bond lengths are 2.07 Å. Both Mo(1)-O(6) bond lengths are 2.03 Å. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Mo(2)-O(3) bond lengths are 2.04 Å. Both Mo(2)-O(4) bond lengths are 2.05 Å. Both Mo(2)-O(5) bond lengths are 2.13 Å. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Both Mo(3)-O(1) bond lengths are 1.95 Å. Both Mo(3)-O(2) bond lengths are 2.03 Å. Both Mo(3)-O(5) bond lengths are 2.05 Å. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Both Mo(4)-O(1) bond lengths are 2.15 Å. Both Mo(4)-O(2) bond lengths are 2.14 Å. Both Mo(4)-O(6) bond lengths are 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra.