Sr3Ca(ClF)4 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one Cl(2), four equivalent Cl(4), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one Cl(3), four equivalent Cl(1), and four equivalent F(1) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one Cl(4), four equivalent Cl(2), and four equivalent F(2) atoms. Ca(1) is bonded in a 9-coordinate geometry to one Cl(1), four equivalent Cl(3), and four equivalent F(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Sr(2) and one Ca(1) atom. In the second Cl site, Cl(2) is bonded to one Sr(1) and four equivalent Sr(3) atoms to form distorted ClSr5 trigonal bipyramids that share corners with four equivalent F(1)Sr4 tetrahedra, corners with eight equivalent F(2)Sr2Ca2 tetrahedra, corners with four equivalent Cl(2)Sr5 trigonal bipyramids, edges with four equivalent F(2)Sr2Ca2 tetrahedra, and edges with four equivalent Cl(2)Sr5 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Sr(2) and four equivalent Ca(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Sr(3) and four equivalent Sr(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form FSr4 tetrahedra that share corners with four equivalent F(1)Sr4 tetrahedra, corners with two equivalent Cl(2)Sr5 trigonal bipyramids, and edges with four equivalent F(1)Sr4 tetrahedra. In the second F site, F(2) is bonded to two equivalent Sr(3) and two equivalent Ca(1) atoms to form FSr2Ca2 tetrahedra that share corners with four equivalent F(2)Sr2Ca2 tetrahedra, corners with four equivalent Cl(2)Sr5 trigonal bipyramids, edges with four equivalent F(2)Sr2Ca2 tetrahedra, and edges with two equivalent Cl(2)Sr5 trigonal bipyramids.
Sr3Ca(ClF)4 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one Cl(2), four equivalent Cl(4), and four equivalent F(1) atoms. The Sr(1)-Cl(2) bond length is 3.19 Å. All Sr(1)-Cl(4) bond lengths are 3.13 Å. All Sr(1)-F(1) bond lengths are 2.51 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one Cl(3), four equivalent Cl(1), and four equivalent F(1) atoms. The Sr(2)-Cl(3) bond length is 3.09 Å. All Sr(2)-Cl(1) bond lengths are 3.12 Å. All Sr(2)-F(1) bond lengths are 2.53 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one Cl(4), four equivalent Cl(2), and four equivalent F(2) atoms. The Sr(3)-Cl(4) bond length is 3.13 Å. All Sr(3)-Cl(2) bond lengths are 3.11 Å. All Sr(3)-F(2) bond lengths are 2.51 Å. Ca(1) is bonded in a 9-coordinate geometry to one Cl(1), four equivalent Cl(3), and four equivalent F(2) atoms. The Ca(1)-Cl(1) bond length is 3.05 Å. All Ca(1)-Cl(3) bond lengths are 3.10 Å. All Ca(1)-F(2) bond lengths are 2.41 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Sr(2) and one Ca(1) atom. In the second Cl site, Cl(2) is bonded to one Sr(1) and four equivalent Sr(3) atoms to form distorted ClSr5 trigonal bipyramids that share corners with four equivalent F(1)Sr4 tetrahedra, corners with eight equivalent F(2)Sr2Ca2 tetrahedra, corners with four equivalent Cl(2)Sr5 trigonal bipyramids, edges with four equivalent F(2)Sr2Ca2 tetrahedra, and edges with four equivalent Cl(2)Sr5 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Sr(2) and four equivalent Ca(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Sr(3) and four equivalent Sr(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form FSr4 tetrahedra that share corners with four equivalent F(1)Sr4 tetrahedra, corners with two equivalent Cl(2)Sr5 trigonal bipyramids, and edges with four equivalent F(1)Sr4 tetrahedra. In the second F site, F(2) is bonded to two equivalent Sr(3) and two equivalent Ca(1) atoms to form FSr2Ca2 tetrahedra that share corners with four equivalent F(2)Sr2Ca2 tetrahedra, corners with four equivalent Cl(2)Sr5 trigonal bipyramids, edges with four equivalent F(2)Sr2Ca2 tetrahedra, and edges with two equivalent Cl(2)Sr5 trigonal bipyramids.