Ca2CrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m 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(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Cr(1) atom.
Ca2CrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m 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(2), two equivalent O(4), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.50 Å. The Ca(1)-O(2) bond length is 2.30 Å. Both Ca(1)-O(4) bond lengths are 2.66 Å. There are two shorter (2.37 Å) and two longer (2.76 Å) Ca(1)-O(3) bond lengths. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. The Ca(2)-O(1) bond length is 2.36 Å. The Ca(2)-O(2) bond length is 2.35 Å. Both Ca(2)-O(3) bond lengths are 2.57 Å. There are two shorter (2.44 Å) and two longer (2.71 Å) Ca(2)-O(4) bond lengths. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both Ta(1)-O(1) bond lengths are 2.02 Å. Both Ta(1)-O(3) bond lengths are 1.98 Å. Both Ta(1)-O(4) bond lengths are 1.98 Å. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.04 Å. Both Cr(1)-O(4) bond lengths are 2.05 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Cr(1) atom.