Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixth O site, O(6) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-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 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. The Ba(1)-O(2) bond length is 2.93 Å. The Ba(1)-O(4) bond length is 2.87 Å. The Ba(1)-O(5) bond length is 2.91 Å. There are a spread of Ba(1)-O(1) bond distances ranging from 2.88-2.92 Å. There are a spread of Ba(1)-O(3) bond distances ranging from 2.88-2.91 Å. There are a spread of Ba(1)-O(6) bond distances ranging from 2.87-2.92 Å. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. The Ba(2)-O(1) bond length is 2.86 Å. The Ba(2)-O(3) bond length is 2.92 Å. The Ba(2)-O(6) bond length is 2.89 Å. There are two shorter (2.89 Å) and one longer (2.91 Å) Ba(2)-O(2) bond length. There are a spread of Ba(2)-O(4) bond distances ranging from 2.89-2.92 Å. There are a spread of Ba(2)-O(5) bond distances ranging from 2.87-2.93 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. The Mo(1)-O(1) bond length is 2.06 Å. The Mo(1)-O(2) bond length is 1.94 Å. The Mo(1)-O(3) bond length is 1.95 Å. The Mo(1)-O(4) bond length is 2.05 Å. The Mo(1)-O(5) bond length is 2.05 Å. The Mo(1)-O(6) bond length is 2.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Fe(1)-O(2) bond lengths are 2.20 Å. Both Fe(1)-O(4) bond lengths are 2.00 Å. Both Fe(1)-O(5) bond lengths are 2.05 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Fe(2)-O(1) bond lengths are 2.01 Å. Both Fe(2)-O(3) bond lengths are 2.18 Å. Both Fe(2)-O(6) bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixth O site, O(6) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°.