The compound described by Ba2MnSe3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Se(2), two equivalent Se(1), and four equivalent Se(3) atoms. Mn(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing MnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. In the third Se site, Se(3) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-56°. is represented by the CIF card [CIF]
data_Ba2MnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.509
_cell_length_b   9.232
_cell_length_c   17.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   745.578
_cell_formula_units_Z   4
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  0.250  0.255  0.543  1.0
  Ba  Ba1  1  0.750  0.745  0.457  1.0
  Ba  Ba2  1  0.250  0.755  0.957  1.0
  Ba  Ba3  1  0.750  0.245  0.043  1.0
  Ba  Ba4  1  0.250  0.418  0.286  1.0
  Ba  Ba5  1  0.750  0.582  0.714  1.0
  Ba  Ba6  1  0.250  0.918  0.214  1.0
  Ba  Ba7  1  0.750  0.082  0.786  1.0
  Mn  Mn8  1  0.750  0.129  0.366  1.0
  Mn  Mn9  1  0.250  0.371  0.866  1.0
  Mn  Mn10  1  0.750  0.629  0.134  1.0
  Mn  Mn11  1  0.250  0.871  0.634  1.0
  Se  Se12  1  0.250  0.126  0.928  1.0
  Se  Se13  1  0.750  0.874  0.072  1.0
  Se  Se14  1  0.250  0.626  0.572  1.0
  Se  Se15  1  0.750  0.374  0.428  1.0
  Se  Se16  1  0.250  0.002  0.399  1.0
  Se  Se17  1  0.750  0.498  0.899  1.0
  Se  Se18  1  0.250  0.502  0.101  1.0
  Se  Se19  1  0.750  0.998  0.601  1.0
  Se  Se20  1  0.750  0.181  0.227  1.0
  Se  Se21  1  0.250  0.819  0.773  1.0
  Se  Se22  1  0.750  0.681  0.273  1.0
  Se  Se23  1  0.250  0.319  0.727  1.0
[/CIF]
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The compound described by Ba2MnSe3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Se(2), two equivalent Se(1), and four equivalent Se(3) atoms. Mn(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form corner-sharing MnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. In the third Se site, Se(3) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-56°. is represented by the CIF card [CIF]
data_Ba2MnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.509
_cell_length_b   9.232
_cell_length_c   17.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   745.578
_cell_formula_units_Z   4
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  0.250  0.255  0.543  1.0
  Ba  Ba1  1  0.750  0.745  0.457  1.0
  Ba  Ba2  1  0.250  0.755  0.957  1.0
  Ba  Ba3  1  0.750  0.245  0.043  1.0
  Ba  Ba4  1  0.250  0.418  0.286  1.0
  Ba  Ba5  1  0.750  0.582  0.714  1.0
  Ba  Ba6  1  0.250  0.918  0.214  1.0
  Ba  Ba7  1  0.750  0.082  0.786  1.0
  Mn  Mn8  1  0.750  0.129  0.366  1.0
  Mn  Mn9  1  0.250  0.371  0.866  1.0
  Mn  Mn10  1  0.750  0.629  0.134  1.0
  Mn  Mn11  1  0.250  0.871  0.634  1.0
  Se  Se12  1  0.250  0.126  0.928  1.0
  Se  Se13  1  0.750  0.874  0.072  1.0
  Se  Se14  1  0.250  0.626  0.572  1.0
  Se  Se15  1  0.750  0.374  0.428  1.0
  Se  Se16  1  0.250  0.002  0.399  1.0
  Se  Se17  1  0.750  0.498  0.899  1.0
  Se  Se18  1  0.250  0.502  0.101  1.0
  Se  Se19  1  0.750  0.998  0.601  1.0
  Se  Se20  1  0.750  0.181  0.227  1.0
  Se  Se21  1  0.250  0.819  0.773  1.0
  Se  Se22  1  0.750  0.681  0.273  1.0
  Se  Se23  1  0.250  0.319  0.727  1.0
[/CIF]
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