Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra; corners with eight equivalent Sr(2)O12 cuboctahedra; faces with two equivalent Sr(2)O12 cuboctahedra; faces with four equivalent Sr(1)O12 cuboctahedra; faces with two equivalent Zr(1)O6 octahedra; faces with two Zr(2,2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. In the second Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. In the third Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(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 0-2°. In the second V site, V(2) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra; corners with three Zr(2,2)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 0-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(2), and one V(2) atom.
Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra; corners with eight equivalent Sr(2)O12 cuboctahedra; faces with two equivalent Sr(2)O12 cuboctahedra; faces with four equivalent Sr(1)O12 cuboctahedra; faces with two equivalent Zr(1)O6 octahedra; faces with two Zr(2,2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two equivalent V(2)O6 octahedra. Both Sr(1)-O(1) bond lengths are 2.85 Å. Both Sr(1)-O(2) bond lengths are 2.86 Å. Both Sr(1)-O(3) bond lengths are 2.86 Å. Both Sr(1)-O(4) bond lengths are 2.88 Å. Both Sr(1)-O(5) bond lengths are 2.89 Å. Both Sr(1)-O(6) bond lengths are 2.85 Å. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. Both Sr(2)-O(1) bond lengths are 2.88 Å. Both Sr(2)-O(2) bond lengths are 2.83 Å. Both Sr(2)-O(3) bond lengths are 2.89 Å. Both Sr(2)-O(4) bond lengths are 2.84 Å. Both Sr(2)-O(7) bond lengths are 2.88 Å. Both Sr(2)-O(8) bond lengths are 2.86 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. The Zr(1)-O(5) bond length is 2.12 Å. The Zr(1)-O(7) bond length is 2.05 Å. Both Zr(1)-O(1) bond lengths are 2.08 Å. Both Zr(1)-O(3) bond lengths are 2.12 Å. In the second Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. The Zr(2)-O(6) bond length is 2.07 Å. The Zr(2)-O(8) bond length is 2.15 Å. Both Zr(2)-O(2) bond lengths are 2.09 Å. Both Zr(2)-O(4) bond lengths are 2.07 Å. In the third Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(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 0-2°. The Zr(2)-O(6) bond length is 2.07 Å. The Zr(2)-O(8) bond length is 2.15 Å. Both Zr(2)-O(2) bond lengths are 2.09 Å. Both Zr(2)-O(4) bond lengths are 2.07 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(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 0-2°. The V(1)-O(6) bond length is 1.98 Å. The V(1)-O(7) bond length is 1.97 Å. Both V(1)-O(2) bond lengths are 1.98 Å. Both V(1)-O(3) bond lengths are 1.92 Å. In the second V site, V(2) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra; corners with three Zr(2,2)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 0-2°. The V(2)-O(5) bond length is 1.91 Å. The V(2)-O(8) bond length is 1.90 Å. Both V(2)-O(1) bond lengths are 1.99 Å. Both V(2)-O(4) bond lengths are 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(2), and one V(2) atom.