The material described by Ba2MnTe3 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 Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. Mn(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form corner-sharing MnTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), and two equivalent Mn(1) atoms. In the second Te site, Te(2) is bonded to one Ba(2), four equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing TeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 24-57°. In the third Te site, Te(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing TeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 51-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MnTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.791
_cell_length_b   9.843
_cell_length_c   19.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   903.607
_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  0.750  0.418  0.787  1.0
  Ba  Ba1  1  0.250  0.582  0.213  1.0
  Ba  Ba2  1  0.750  0.918  0.713  1.0
  Ba  Ba3  1  0.250  0.082  0.287  1.0
  Ba  Ba4  1  0.250  0.250  0.541  1.0
  Ba  Ba5  1  0.750  0.750  0.459  1.0
  Ba  Ba6  1  0.250  0.750  0.959  1.0
  Ba  Ba7  1  0.750  0.250  0.041  1.0
  Mn  Mn8  1  0.250  0.132  0.864  1.0
  Mn  Mn9  1  0.750  0.868  0.136  1.0
  Mn  Mn10  1  0.750  0.368  0.364  1.0
  Mn  Mn11  1  0.250  0.632  0.636  1.0
  Te  Te12  1  0.250  0.999  0.101  1.0
  Te  Te13  1  0.250  0.683  0.776  1.0
  Te  Te14  1  0.750  0.817  0.276  1.0
  Te  Te15  1  0.750  0.317  0.224  1.0
  Te  Te16  1  0.750  0.121  0.428  1.0
  Te  Te17  1  0.250  0.879  0.572  1.0
  Te  Te18  1  0.750  0.621  0.072  1.0
  Te  Te19  1  0.250  0.379  0.928  1.0
  Te  Te20  1  0.750  0.501  0.601  1.0
  Te  Te21  1  0.250  0.499  0.399  1.0
  Te  Te22  1  0.250  0.183  0.724  1.0
  Te  Te23  1  0.750  0.001  0.899  1.0
[/CIF]
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The material described by Ba2MnTe3 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 Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. Mn(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form corner-sharing MnTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), and two equivalent Mn(1) atoms. In the second Te site, Te(2) is bonded to one Ba(2), four equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing TeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 24-57°. In the third Te site, Te(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, face, and corner-sharing TeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 51-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MnTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.791
_cell_length_b   9.843
_cell_length_c   19.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   903.607
_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  0.750  0.418  0.787  1.0
  Ba  Ba1  1  0.250  0.582  0.213  1.0
  Ba  Ba2  1  0.750  0.918  0.713  1.0
  Ba  Ba3  1  0.250  0.082  0.287  1.0
  Ba  Ba4  1  0.250  0.250  0.541  1.0
  Ba  Ba5  1  0.750  0.750  0.459  1.0
  Ba  Ba6  1  0.250  0.750  0.959  1.0
  Ba  Ba7  1  0.750  0.250  0.041  1.0
  Mn  Mn8  1  0.250  0.132  0.864  1.0
  Mn  Mn9  1  0.750  0.868  0.136  1.0
  Mn  Mn10  1  0.750  0.368  0.364  1.0
  Mn  Mn11  1  0.250  0.632  0.636  1.0
  Te  Te12  1  0.250  0.999  0.101  1.0
  Te  Te13  1  0.250  0.683  0.776  1.0
  Te  Te14  1  0.750  0.817  0.276  1.0
  Te  Te15  1  0.750  0.317  0.224  1.0
  Te  Te16  1  0.750  0.121  0.428  1.0
  Te  Te17  1  0.250  0.879  0.572  1.0
  Te  Te18  1  0.750  0.621  0.072  1.0
  Te  Te19  1  0.250  0.379  0.928  1.0
  Te  Te20  1  0.750  0.501  0.601  1.0
  Te  Te21  1  0.250  0.499  0.399  1.0
  Te  Te22  1  0.250  0.183  0.724  1.0
  Te  Te23  1  0.750  0.001  0.899  1.0
[/CIF]
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