Sr2HfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), two equivalent O(3), three equivalent O(2), and six equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Cr(2)O6 octahedra, faces with three equivalent Cr(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(2), two equivalent O(4), three equivalent O(1), and six equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Cr(1)O6 octahedra, faces with three equivalent Cr(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. Hf(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form HfO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Cr(1) atom.
Sr2HfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), two equivalent O(3), three equivalent O(2), and six equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Cr(2)O6 octahedra, faces with three equivalent Cr(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. The Sr(1)-O(1) bond length is 2.82 Å. Both Sr(1)-O(3) bond lengths are 2.84 Å. All Sr(1)-O(2) bond lengths are 2.82 Å. There are a spread of Sr(1)-O(4) bond distances ranging from 2.83-2.85 Å. In the second Sr site, Sr(2) is bonded to one O(2), two equivalent O(4), three equivalent O(1), and six equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Cr(1)O6 octahedra, faces with three equivalent Cr(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. The Sr(2)-O(2) bond length is 2.82 Å. Both Sr(2)-O(4) bond lengths are 2.83 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Sr(2)-O(1) bond length. There are four shorter (2.83 Å) and two longer (2.84 Å) Sr(2)-O(3) bond lengths. Hf(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form HfO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Hf(1)-O(1) bond length is 2.07 Å. The Hf(1)-O(2) bond length is 2.05 Å. Both Hf(1)-O(3) bond lengths are 2.06 Å. Both Hf(1)-O(4) bond lengths are 2.07 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Cr(1)-O(2) bond lengths are 1.98 Å. All Cr(1)-O(4) bond lengths are 1.92 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Cr(2)-O(1) bond lengths are 1.96 Å. All Cr(2)-O(3) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Cr(1) atom.