Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Cu(1) atom. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(2) and one Cu(2) atom.
Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Sr(1)-F(1) bond lengths. There are two shorter (2.49 Å) and two longer (2.55 Å) Sr(1)-F(2) bond lengths. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are two shorter (2.50 Å) and two longer (2.55 Å) Sr(2)-F(2) bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Sr(2)-F(3) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All Cu(1)-F(1) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. All Cu(2)-F(3) bond lengths are 1.92 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Cu(1) atom. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(2) and one Cu(2) atom.