SrNbO3 crystallizes in the tetragonal P-42_1m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted 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, and faces with eight equivalent Nb(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted 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, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)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 0-17°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(2) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted.
SrNbO3 crystallizes in the tetragonal P-42_1m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted 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, and faces with eight equivalent Nb(1)O6 octahedra. There are two shorter (2.67 Å) and two longer (3.10 Å) Sr(1)-O(1) bond lengths. There are two shorter (2.67 Å) and two longer (3.10 Å) Sr(1)-O(3) bond lengths. All Sr(1)-O(4) bond lengths are 2.85 Å. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted 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, and faces with eight equivalent Nb(1)O6 octahedra. There are two shorter (2.66 Å) and two longer (3.11 Å) Sr(2)-O(1) bond lengths. All Sr(2)-O(2) bond lengths are 2.85 Å. There are two shorter (2.67 Å) and two longer (3.09 Å) Sr(2)-O(3) bond lengths. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)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 0-17°. The Nb(1)-O(2) bond length is 2.05 Å. The Nb(1)-O(4) bond length is 2.05 Å. Both Nb(1)-O(1) bond lengths are 2.04 Å. Both Nb(1)-O(3) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(2) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted.