BaSrPrHfO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 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 27-32°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Pr(1)O6 octahedra and corners with four equivalent Pr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Pr(1), and one Hf(2) atom to form distorted corner-sharing OBaSrPrHf tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(2), and one Hf(1) atom.
BaSrPrHfO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.93 Å. The Ba(1)-O(3) bond length is 2.92 Å. The Ba(1)-O(5) bond length is 2.68 Å. The Ba(1)-O(6) bond length is 2.85 Å. There is one shorter (2.66 Å) and one longer (3.09 Å) Ba(1)-O(1) bond length. There is one shorter (2.68 Å) and one longer (3.06 Å) Ba(1)-O(4) bond length. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.90 Å. The Sr(1)-O(4) bond length is 2.90 Å. The Sr(1)-O(5) bond length is 2.62 Å. The Sr(1)-O(6) bond length is 2.56 Å. There is one shorter (2.60 Å) and one longer (3.07 Å) Sr(1)-O(2) bond length. There is one shorter (2.60 Å) and one longer (3.16 Å) Sr(1)-O(3) bond length. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form PrO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. Both Pr(1)-O(1) bond lengths are 2.38 Å. Both Pr(1)-O(3) bond lengths are 2.39 Å. Both Pr(1)-O(5) bond lengths are 2.38 Å. In the second Pr site, Pr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form PrO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. Both Pr(2)-O(2) bond lengths are 2.40 Å. Both Pr(2)-O(4) bond lengths are 2.36 Å. Both Pr(2)-O(6) bond lengths are 2.39 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 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 27-32°. Both Hf(1)-O(1) bond lengths are 2.09 Å. Both Hf(1)-O(3) bond lengths are 2.10 Å. Both Hf(1)-O(6) bond lengths are 2.11 Å. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Pr(1)O6 octahedra and corners with four equivalent Pr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. Both Hf(2)-O(2) bond lengths are 2.11 Å. Both Hf(2)-O(4) bond lengths are 2.09 Å. Both Hf(2)-O(5) bond lengths are 2.09 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Pr(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Pr(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Pr(1), and one Hf(2) atom to form distorted corner-sharing OBaSrPrHf tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Pr(2), and one Hf(1) atom.