The crystal structure described by Ba2MnSi2O7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. Mn(1) is bonded in a 4-coordinate geometry to four equivalent O(3) and two equivalent Cl(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Si(1) atom. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ba2MnSi2ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   8.613
_cell_length_c   8.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.018
_cell_formula_units_Z   2
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  0.820  0.171  0.329  1.0
  Ba  Ba1  1  0.820  0.829  0.671  1.0
  Ba  Ba2  1  0.820  0.671  0.171  1.0
  Ba  Ba3  1  0.820  0.329  0.829  1.0
  Cl  Cl4  1  0.671  0.000  0.000  1.0
  Cl  Cl5  1  0.671  0.500  0.500  1.0
  Mn  Mn6  1  0.205  0.500  0.500  1.0
  Mn  Mn7  1  0.205  1.000  0.000  1.0
  O  O8  1  0.188  0.500  0.000  1.0
  O  O9  1  0.188  0.000  0.500  1.0
  O  O10  1  0.590  0.871  0.371  1.0
  O  O11  1  0.590  0.371  0.129  1.0
  O  O12  1  0.590  0.629  0.871  1.0
  O  O13  1  0.590  0.129  0.629  1.0
  O  O14  1  0.161  0.208  0.079  1.0
  O  O15  1  0.161  0.421  0.292  1.0
  O  O16  1  0.161  0.921  0.208  1.0
  O  O17  1  0.161  0.292  0.579  1.0
  O  O18  1  0.161  0.708  0.421  1.0
  O  O19  1  0.161  0.579  0.708  1.0
  O  O20  1  0.161  0.792  0.921  1.0
  O  O21  1  0.161  0.079  0.792  1.0
  Si  Si22  1  0.298  0.371  0.129  1.0
  Si  Si23  1  0.298  0.871  0.371  1.0
  Si  Si24  1  0.298  0.129  0.629  1.0
  Si  Si25  1  0.298  0.629  0.871  1.0
[/CIF]
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The crystal structure described by Ba2MnSi2O7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. Mn(1) is bonded in a 4-coordinate geometry to four equivalent O(3) and two equivalent Cl(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Si(1) atom. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ba2MnSi2ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   8.613
_cell_length_c   8.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.018
_cell_formula_units_Z   2
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  0.820  0.171  0.329  1.0
  Ba  Ba1  1  0.820  0.829  0.671  1.0
  Ba  Ba2  1  0.820  0.671  0.171  1.0
  Ba  Ba3  1  0.820  0.329  0.829  1.0
  Cl  Cl4  1  0.671  0.000  0.000  1.0
  Cl  Cl5  1  0.671  0.500  0.500  1.0
  Mn  Mn6  1  0.205  0.500  0.500  1.0
  Mn  Mn7  1  0.205  1.000  0.000  1.0
  O  O8  1  0.188  0.500  0.000  1.0
  O  O9  1  0.188  0.000  0.500  1.0
  O  O10  1  0.590  0.871  0.371  1.0
  O  O11  1  0.590  0.371  0.129  1.0
  O  O12  1  0.590  0.629  0.871  1.0
  O  O13  1  0.590  0.129  0.629  1.0
  O  O14  1  0.161  0.208  0.079  1.0
  O  O15  1  0.161  0.421  0.292  1.0
  O  O16  1  0.161  0.921  0.208  1.0
  O  O17  1  0.161  0.292  0.579  1.0
  O  O18  1  0.161  0.708  0.421  1.0
  O  O19  1  0.161  0.579  0.708  1.0
  O  O20  1  0.161  0.792  0.921  1.0
  O  O21  1  0.161  0.079  0.792  1.0
  Si  Si22  1  0.298  0.371  0.129  1.0
  Si  Si23  1  0.298  0.871  0.371  1.0
  Si  Si24  1  0.298  0.129  0.629  1.0
  Si  Si25  1  0.298  0.629  0.871  1.0
[/CIF]
.