Ba2MgMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-20°.
Ba2MgMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. The Ba(1)-Mg(1) bond length is 2.82 Å. All Ba(1)-O(1) bond lengths are 2.82 Å. There are two shorter (2.94 Å) and two longer (2.99 Å) Ba(1)-O(2) bond lengths. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 1.98 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Mo(1)-O(2) bond lengths are 2.33 Å. All Mo(1)-O(1) bond lengths are 2.14 Å. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Cr(1)-O(2) bond lengths are 2.30 Å. All Cr(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-20°.