Ba3MoIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) 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 six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent In(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent In(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 are 1°. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent In(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)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 in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Mo(1), and one In(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ba3MoIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) 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 six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent In(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.01 Å. All Ba(1)-O(2) bond lengths are 2.98 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent In(1)O6 octahedra. All Ba(2)-O(2) bond lengths are 2.89 Å. There are six shorter (2.99 Å) and three longer (3.07 Å) Ba(2)-O(1) bond lengths. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent In(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 are 1°. All Mo(1)-O(1) bond lengths are 1.96 Å. In(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent In(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. All In(1)-O(1) bond lengths are 2.26 Å. All In(1)-O(2) bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Mo(1), and one In(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.