Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°.
Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. Both Ba(1)-O(1) bond lengths are 2.90 Å. Both Ba(1)-O(2) bond lengths are 2.90 Å. Both Ba(1)-O(3) bond lengths are 2.90 Å. There is one shorter (2.89 Å) and one longer (2.90 Å) Ba(1)-O(4) bond length. Both Ba(1)-O(5) bond lengths are 2.90 Å. Both Ba(1)-O(6) bond lengths are 2.90 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(2) bond lengths are 2.05 Å. Both Mo(1)-O(4) bond lengths are 2.06 Å. Both Mo(1)-O(6) bond lengths are 1.95 Å. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(2)-O(1) bond lengths are 2.05 Å. Both Mo(2)-O(3) bond lengths are 1.95 Å. Both Mo(2)-O(5) bond lengths are 2.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.04 Å. Both Fe(1)-O(6) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(2)-O(2) bond lengths are 2.04 Å. Both Fe(2)-O(3) bond lengths are 2.15 Å. Both Fe(2)-O(5) bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°.