Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) 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 0-61°. In the second O site, O(2) 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 0-61°.
Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. There are a spread of Ba(1)-O(1) bond distances ranging from 2.86-2.90 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 2.88-2.90 Å. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Mo(1)-O(1) bond lengths are 2.05 Å. All Mo(1)-O(2) bond lengths are 2.00 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Fe(1)-O(1) bond lengths are 2.06 Å. All Fe(1)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) 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 0-61°. In the second O site, O(2) 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 0-61°.