BaSrHfZrO6 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Hf(1), and one Zr(1) atom.
BaSrHfZrO6 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. There is one shorter (2.77 Å) and one longer (2.96 Å) Ba(1)-O(1) bond length. There is one shorter (3.03 Å) and one longer (3.29 Å) Ba(1)-O(2) bond length. There is one shorter (2.77 Å) and one longer (2.96 Å) Ba(1)-O(3) bond length. There is one shorter (3.03 Å) and one longer (3.29 Å) Ba(1)-O(4) bond length. There are a spread of Ba(1)-O(6) bond distances ranging from 2.78-3.14 Å. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There is one shorter (2.90 Å) and one longer (3.18 Å) Sr(1)-O(1) bond length. There is one shorter (2.70 Å) and one longer (2.88 Å) Sr(1)-O(2) bond length. There is one shorter (2.90 Å) and one longer (3.18 Å) Sr(1)-O(3) bond length. There is one shorter (2.70 Å) and one longer (2.88 Å) Sr(1)-O(4) bond length. There are a spread of Sr(1)-O(5) bond distances ranging from 2.63-3.29 Å. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Hf(1)-O(1) bond length is 2.09 Å. The Hf(1)-O(2) bond length is 2.09 Å. The Hf(1)-O(3) bond length is 2.09 Å. The Hf(1)-O(4) bond length is 2.10 Å. The Hf(1)-O(5) bond length is 2.06 Å. The Hf(1)-O(6) bond length is 2.12 Å. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Zr(1)-O(1) bond length is 2.12 Å. The Zr(1)-O(2) bond length is 2.13 Å. The Zr(1)-O(3) bond length is 2.12 Å. The Zr(1)-O(4) bond length is 2.13 Å. The Zr(1)-O(5) bond length is 2.09 Å. The Zr(1)-O(6) bond length is 2.16 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Hf(1), and one Zr(1) atom.