Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent F(1)Sr4 tetrahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, edges with two equivalent F(1)Sr4 tetrahedra, and faces with four equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Sr(1) atoms to form FSr4 tetrahedra that share corners with twelve equivalent O(1)Sr4Cu2 octahedra, corners with four equivalent F(1)Sr4 tetrahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, and edges with four equivalent F(1)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-67°.
Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. All Sr(1)-O(1) bond lengths are 2.66 Å. All Sr(1)-F(1) bond lengths are 2.50 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent F(1)Sr4 tetrahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, edges with two equivalent F(1)Sr4 tetrahedra, and faces with four equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Sr(1) atoms to form FSr4 tetrahedra that share corners with twelve equivalent O(1)Sr4Cu2 octahedra, corners with four equivalent F(1)Sr4 tetrahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, and edges with four equivalent F(1)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-67°.