Ba3Sr(ClF)4 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(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 Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Cl(4), four equivalent Cl(2), and four equivalent F(2) atoms. Sr(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 Ba(2) and one Sr(1) atom. In the second Cl site, Cl(2) is bonded to one Ba(1) and four equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent F(1)Ba4 tetrahedra, corners with eight equivalent F(2)Ba2Sr2 tetrahedra, corners with four equivalent Cl(2)Ba5 trigonal bipyramids, edges with four equivalent F(2)Ba2Sr2 tetrahedra, and edges with four equivalent Cl(2)Ba5 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Sr(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Ba(3) and four equivalent Ba(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with four equivalent F(1)Ba4 tetrahedra, corners with two equivalent Cl(2)Ba5 trigonal bipyramids, and edges with four equivalent F(1)Ba4 tetrahedra. In the second F site, F(2) is bonded to two equivalent Ba(3) and two equivalent Sr(1) atoms to form FBa2Sr2 tetrahedra that share corners with four equivalent F(2)Ba2Sr2 tetrahedra, corners with four equivalent Cl(2)Ba5 trigonal bipyramids, edges with four equivalent F(2)Ba2Sr2 tetrahedra, and edges with two equivalent Cl(2)Ba5 trigonal bipyramids.
Ba3Sr(ClF)4 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cl(2), four equivalent Cl(4), and four equivalent F(1) atoms. The Ba(1)-Cl(2) bond length is 3.27 Å. All Ba(1)-Cl(4) bond lengths are 3.30 Å. All Ba(1)-F(1) bond lengths are 2.68 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(3), four equivalent Cl(1), and four equivalent F(1) atoms. The Ba(2)-Cl(3) bond length is 3.22 Å. All Ba(2)-Cl(1) bond lengths are 3.31 Å. All Ba(2)-F(1) bond lengths are 2.68 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Cl(4), four equivalent Cl(2), and four equivalent F(2) atoms. The Ba(3)-Cl(4) bond length is 3.24 Å. All Ba(3)-Cl(2) bond lengths are 3.29 Å. All Ba(3)-F(2) bond lengths are 2.68 Å. Sr(1) is bonded in a 9-coordinate geometry to one Cl(1), four equivalent Cl(3), and four equivalent F(2) atoms. The Sr(1)-Cl(1) bond length is 3.13 Å. All Sr(1)-Cl(3) bond lengths are 3.28 Å. All Sr(1)-F(2) bond lengths are 2.57 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Sr(1) atom. In the second Cl site, Cl(2) is bonded to one Ba(1) and four equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent F(1)Ba4 tetrahedra, corners with eight equivalent F(2)Ba2Sr2 tetrahedra, corners with four equivalent Cl(2)Ba5 trigonal bipyramids, edges with four equivalent F(2)Ba2Sr2 tetrahedra, and edges with four equivalent Cl(2)Ba5 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Sr(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Ba(3) and four equivalent Ba(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with four equivalent F(1)Ba4 tetrahedra, corners with two equivalent Cl(2)Ba5 trigonal bipyramids, and edges with four equivalent F(1)Ba4 tetrahedra. In the second F site, F(2) is bonded to two equivalent Ba(3) and two equivalent Sr(1) atoms to form FBa2Sr2 tetrahedra that share corners with four equivalent F(2)Ba2Sr2 tetrahedra, corners with four equivalent Cl(2)Ba5 trigonal bipyramids, edges with four equivalent F(2)Ba2Sr2 tetrahedra, and edges with two equivalent Cl(2)Ba5 trigonal bipyramids.