The material described by YMn3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OYMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Mn(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Mn(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YMn3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   7.406
_cell_length_c   9.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.223
_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
  Y  Y0  1  0.000  0.734  0.000  1.0
  Y  Y1  1  0.500  0.266  0.500  1.0
  Mn  Mn2  1  0.250  0.000  0.750  1.0
  Mn  Mn3  1  0.250  0.000  0.250  1.0
  Mn  Mn4  1  0.750  0.000  0.750  1.0
  Mn  Mn5  1  0.500  0.794  0.500  1.0
  Mn  Mn6  1  0.000  0.206  0.000  1.0
  Mn  Mn7  1  0.750  0.000  0.250  1.0
  Se  Se8  1  0.500  0.586  0.813  1.0
  Se  Se9  1  0.000  0.414  0.687  1.0
  Se  Se10  1  0.500  0.586  0.187  1.0
  Se  Se11  1  0.000  0.414  0.313  1.0
  Cl  Cl12  1  0.000  0.861  0.500  1.0
  Cl  Cl13  1  0.500  0.139  0.000  1.0
  O  O14  1  0.000  0.987  0.867  1.0
  O  O15  1  0.000  0.428  0.864  1.0
  O  O16  1  0.500  0.572  0.364  1.0
  O  O17  1  0.293  0.729  0.841  1.0
  O  O18  1  0.207  0.271  0.341  1.0
  O  O19  1  0.793  0.271  0.341  1.0
  O  O20  1  0.500  0.013  0.633  1.0
  O  O21  1  0.707  0.729  0.841  1.0
  O  O22  1  0.707  0.729  0.159  1.0
  O  O23  1  0.793  0.271  0.659  1.0
  O  O24  1  0.000  0.987  0.133  1.0
  O  O25  1  0.500  0.013  0.367  1.0
  O  O26  1  0.207  0.271  0.659  1.0
  O  O27  1  0.293  0.729  0.159  1.0
  O  O28  1  0.500  0.572  0.636  1.0
  O  O29  1  0.000  0.428  0.136  1.0
[/CIF]
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The material described by YMn3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OYMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Mn(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Mn(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YMn3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   7.406
_cell_length_c   9.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.223
_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
  Y  Y0  1  0.000  0.734  0.000  1.0
  Y  Y1  1  0.500  0.266  0.500  1.0
  Mn  Mn2  1  0.250  0.000  0.750  1.0
  Mn  Mn3  1  0.250  0.000  0.250  1.0
  Mn  Mn4  1  0.750  0.000  0.750  1.0
  Mn  Mn5  1  0.500  0.794  0.500  1.0
  Mn  Mn6  1  0.000  0.206  0.000  1.0
  Mn  Mn7  1  0.750  0.000  0.250  1.0
  Se  Se8  1  0.500  0.586  0.813  1.0
  Se  Se9  1  0.000  0.414  0.687  1.0
  Se  Se10  1  0.500  0.586  0.187  1.0
  Se  Se11  1  0.000  0.414  0.313  1.0
  Cl  Cl12  1  0.000  0.861  0.500  1.0
  Cl  Cl13  1  0.500  0.139  0.000  1.0
  O  O14  1  0.000  0.987  0.867  1.0
  O  O15  1  0.000  0.428  0.864  1.0
  O  O16  1  0.500  0.572  0.364  1.0
  O  O17  1  0.293  0.729  0.841  1.0
  O  O18  1  0.207  0.271  0.341  1.0
  O  O19  1  0.793  0.271  0.341  1.0
  O  O20  1  0.500  0.013  0.633  1.0
  O  O21  1  0.707  0.729  0.841  1.0
  O  O22  1  0.707  0.729  0.159  1.0
  O  O23  1  0.793  0.271  0.659  1.0
  O  O24  1  0.000  0.987  0.133  1.0
  O  O25  1  0.500  0.013  0.367  1.0
  O  O26  1  0.207  0.271  0.659  1.0
  O  O27  1  0.293  0.729  0.159  1.0
  O  O28  1  0.500  0.572  0.636  1.0
  O  O29  1  0.000  0.428  0.136  1.0
[/CIF]
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