Ba3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Te(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three 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 three equivalent O(1) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Fe(2), and one Te(1) atom to form a mixture of distorted face and corner-sharing OBa4FeTe octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Fe(1), and one Fe(2) atom.
Ba3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ba(1)-O(1) bond lengths are 2.96 Å. All Ba(1)-O(3) bond lengths are 2.94 Å. All Ba(1)-O(2) bond lengths are 2.93 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Te(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Ba(2)-O(1) bond lengths are 2.97 Å. All Ba(2)-O(2) bond lengths are 3.06 Å. All Ba(2)-O(3) bond lengths are 2.94 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. All Ba(3)-O(2) bond lengths are 3.00 Å. All Ba(3)-O(3) bond lengths are 2.94 Å. All Ba(3)-O(1) bond lengths are 2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. All Fe(1)-O(2) bond lengths are 2.21 Å. All Fe(1)-O(3) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Fe(2)-O(1) bond lengths are 2.20 Å. All Fe(2)-O(3) bond lengths are 1.95 Å. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Te(1)-O(1) bond lengths are 1.97 Å. All Te(1)-O(2) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Fe(2), and one Te(1) atom to form a mixture of distorted face and corner-sharing OBa4FeTe octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Fe(1), and one Fe(2) atom.