Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Pr(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the second Pr site, Pr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. In the third Pr site, Pr(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Pr(2)O6 octahedra and corners with four equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Pr(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Pr(1), and one Pr(3) atom to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(2), and one Pr(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(2), and one Pr(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Bi(1) atom.
Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. The Ba(1)-O(1) bond length is 2.74 Å. The Ba(1)-O(2) bond length is 2.88 Å. The Ba(1)-O(4) bond length is 3.17 Å. The Ba(1)-O(6) bond length is 2.93 Å. There is one shorter (2.80 Å) and one longer (3.25 Å) Ba(1)-O(3) bond length. There is one shorter (2.69 Å) and one longer (3.23 Å) Ba(1)-O(5) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. The Ba(2)-O(1) bond length is 2.93 Å. The Ba(2)-O(2) bond length is 2.72 Å. The Ba(2)-O(3) bond length is 2.90 Å. The Ba(2)-O(5) bond length is 3.17 Å. There is one shorter (2.72 Å) and one longer (3.21 Å) Ba(2)-O(4) bond length. There is one shorter (2.84 Å) and one longer (3.18 Å) Ba(2)-O(6) bond length. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Pr(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. Both Pr(1)-O(2) bond lengths are 2.29 Å. Both Pr(1)-O(3) bond lengths are 2.41 Å. Both Pr(1)-O(6) bond lengths are 2.40 Å. In the second Pr site, Pr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. Both Pr(2)-O(1) bond lengths are 2.45 Å. Both Pr(2)-O(4) bond lengths are 2.32 Å. Both Pr(2)-O(5) bond lengths are 2.32 Å. In the third Pr site, Pr(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. Both Pr(3)-O(2) bond lengths are 2.34 Å. Both Pr(3)-O(4) bond lengths are 2.34 Å. Both Pr(3)-O(5) bond lengths are 2.34 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Pr(2)O6 octahedra and corners with four equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. Both Bi(1)-O(1) bond lengths are 2.17 Å. Both Bi(1)-O(3) bond lengths are 2.18 Å. Both Bi(1)-O(6) bond lengths are 2.18 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Pr(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Pr(1), and one Pr(3) atom to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(2), and one Pr(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pr(2), and one Pr(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Bi(1) atom.