Sr2ScFePO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent P(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Sc(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing ScO5 square pyramids. Fe(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. P(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Sc(1) atom to form a mixture of distorted corner and edge-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.
Sr2ScFePO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent P(1) and four equivalent O(1) atoms. All Sr(1)-P(1) bond lengths are 3.30 Å. All Sr(1)-O(1) bond lengths are 2.55 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(2)-O(1) bond lengths are 2.89 Å. There is one shorter (2.44 Å) and four longer (2.90 Å) Sr(2)-O(2) bond lengths. Sc(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing ScO5 square pyramids. The Sc(1)-O(2) bond length is 2.01 Å. All Sc(1)-O(1) bond lengths are 2.07 Å. Fe(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. All Fe(1)-P(1) bond lengths are 2.52 Å. P(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Sc(1) atom to form a mixture of distorted corner and edge-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.