BaFeO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)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 2°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(2) atom.
BaFeO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.83 Å. All Ba(1)-O(2) bond lengths are 2.84 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba(2)-O(1) bond lengths are 2.86 Å. There are six shorter (2.82 Å) and three longer (2.85 Å) Ba(2)-O(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)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 2°. All Fe(1)-O(2) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Fe(2)-O(1) bond lengths are 1.91 Å. All Fe(2)-O(2) bond lengths are 1.86 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(2) atom.