SrCoO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(6), and three equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and three equivalent O(6) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Sr(2), one Co(1), one Co(2), and one Co(3) atom to form distorted OSrCo3 trigonal pyramids that share corners with two equivalent O(4)Sr5 square pyramids, corners with three equivalent O(6)Sr5 square pyramids, and corners with two equivalent O(3)SrCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Sr(2) and three equivalent Sr(1) atoms to form distorted OSr5 square pyramids that share corners with four equivalent O(4)Sr5 square pyramids, corners with two equivalent O(3)SrCo3 trigonal pyramids, edges with two equivalent O(4)Sr5 square pyramids, and edges with six equivalent O(6)Sr5 square pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Co(3), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Sr(1) and three equivalent Sr(2) atoms to form distorted OSr5 square pyramids that share corners with four equivalent O(6)Sr5 square pyramids, corners with three equivalent O(3)SrCo3 trigonal pyramids, edges with two equivalent O(6)Sr5 square pyramids, and edges with six equivalent O(4)Sr5 square pyramids.
SrCoO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(6), and three equivalent O(4) atoms. The Sr(1)-O(1) bond length is 2.91 Å. The Sr(1)-O(2) bond length is 2.65 Å. The Sr(1)-O(5) bond length is 2.91 Å. There is one shorter (2.50 Å) and one longer (2.52 Å) Sr(1)-O(6) bond length. There are a spread of Sr(1)-O(4) bond distances ranging from 2.51-2.80 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and three equivalent O(6) atoms. The Sr(2)-O(1) bond length is 2.96 Å. The Sr(2)-O(3) bond length is 2.63 Å. The Sr(2)-O(5) bond length is 2.99 Å. There is one shorter (2.50 Å) and one longer (2.52 Å) Sr(2)-O(4) bond length. There are a spread of Sr(2)-O(6) bond distances ranging from 2.48-2.83 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. Both Co(1)-O(1) bond lengths are 1.92 Å. Both Co(1)-O(2) bond lengths are 1.87 Å. Both Co(1)-O(3) bond lengths are 1.88 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(3) bond length is 1.89 Å. There is one shorter (1.89 Å) and one longer (1.91 Å) Co(2)-O(1) bond length. There is one shorter (1.88 Å) and one longer (1.89 Å) Co(2)-O(5) bond length. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. Both Co(3)-O(2) bond lengths are 1.90 Å. Both Co(3)-O(3) bond lengths are 1.90 Å. Both Co(3)-O(5) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Sr(2), one Co(1), one Co(2), and one Co(3) atom to form distorted OSrCo3 trigonal pyramids that share corners with two equivalent O(4)Sr5 square pyramids, corners with three equivalent O(6)Sr5 square pyramids, and corners with two equivalent O(3)SrCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Sr(2) and three equivalent Sr(1) atoms to form distorted OSr5 square pyramids that share corners with four equivalent O(4)Sr5 square pyramids, corners with two equivalent O(3)SrCo3 trigonal pyramids, edges with two equivalent O(4)Sr5 square pyramids, and edges with six equivalent O(6)Sr5 square pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Co(3), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Sr(1) and three equivalent Sr(2) atoms to form distorted OSr5 square pyramids that share corners with four equivalent O(6)Sr5 square pyramids, corners with three equivalent O(3)SrCo3 trigonal pyramids, edges with two equivalent O(6)Sr5 square pyramids, and edges with six equivalent O(4)Sr5 square pyramids.