The structure described by 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. is represented by the CIF card [CIF]
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.388
_cell_length_b   4.388
_cell_length_c   14.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.660
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.500  0.500  0.896  1.0
  Ba  Ba1  1  0.000  0.000  0.108  1.0
  Ba  Ba2  1  0.000  0.000  0.598  1.0
  Sr  Sr3  1  0.500  0.500  0.401  1.0
  Cl  Cl4  1  0.500  0.500  0.186  1.0
  Cl  Cl5  1  0.500  0.500  0.672  1.0
  Cl  Cl6  1  0.000  0.000  0.329  1.0
  Cl  Cl7  1  0.000  0.000  0.820  1.0
  F  F8  1  0.500  0.000  0.002  1.0
  F  F9  1  0.500  0.000  0.493  1.0
  F  F10  1  0.000  0.500  0.002  1.0
  F  F11  1  0.000  0.500  0.493  1.0
[/CIF]
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The structure described by 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. is represented by the CIF card [CIF]
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.388
_cell_length_b   4.388
_cell_length_c   14.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.660
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.500  0.500  0.896  1.0
  Ba  Ba1  1  0.000  0.000  0.108  1.0
  Ba  Ba2  1  0.000  0.000  0.598  1.0
  Sr  Sr3  1  0.500  0.500  0.401  1.0
  Cl  Cl4  1  0.500  0.500  0.186  1.0
  Cl  Cl5  1  0.500  0.500  0.672  1.0
  Cl  Cl6  1  0.000  0.000  0.329  1.0
  Cl  Cl7  1  0.000  0.000  0.820  1.0
  F  F8  1  0.500  0.000  0.002  1.0
  F  F9  1  0.500  0.000  0.493  1.0
  F  F10  1  0.000  0.500  0.002  1.0
  F  F11  1  0.000  0.500  0.493  1.0
[/CIF]
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