Ba3Bi2TeO9 is Krennerite-derived structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms.
Ba3Bi2TeO9 is Krennerite-derived structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 3.13 Å. There are three shorter (2.75 Å) and three longer (3.15 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(2)-O(2) bond lengths are 2.78 Å. All Ba(2)-O(1) bond lengths are 3.09 Å. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. All Bi(1)-O(1) bond lengths are 2.50 Å. All Bi(1)-O(2) bond lengths are 2.22 Å. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Te(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms.