The material structure described by Mg2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Te(1) and three equivalent Se(1) atoms to form MgTeSe3 tetrahedra that share corners with six equivalent Mg(2)Te3Se tetrahedra and corners with six equivalent Mg(1)TeSe3 tetrahedra. In the second Mg site, Mg(2) is bonded to three equivalent Te(1) and one Se(1) atom to form MgTe3Se tetrahedra that share corners with six equivalent Mg(2)Te3Se tetrahedra and corners with six equivalent Mg(1)TeSe3 tetrahedra. Te(1) is bonded to one Mg(1) and three equivalent Mg(2) atoms to form TeMg4 tetrahedra that share corners with six equivalent Te(1)Mg4 tetrahedra and corners with six equivalent Se(1)Mg4 tetrahedra. Se(1) is bonded to one Mg(2) and three equivalent Mg(1) atoms to form SeMg4 tetrahedra that share corners with six equivalent Te(1)Mg4 tetrahedra and corners with six equivalent Se(1)Mg4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.425
_cell_length_b   4.425
_cell_length_c   7.672
_cell_angle_alpha   106.761
_cell_angle_beta   73.239
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.660
_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
  Mg  Mg0  1  0.005  0.995  0.984  1.0
  Mg  Mg1  1  0.494  0.506  0.518  1.0
  Te  Te2  1  0.876  0.124  0.371  1.0
  Se  Se3  1  0.374  0.626  0.877  1.0
[/CIF]
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The material structure described by Mg2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Te(1) and three equivalent Se(1) atoms to form MgTeSe3 tetrahedra that share corners with six equivalent Mg(2)Te3Se tetrahedra and corners with six equivalent Mg(1)TeSe3 tetrahedra. In the second Mg site, Mg(2) is bonded to three equivalent Te(1) and one Se(1) atom to form MgTe3Se tetrahedra that share corners with six equivalent Mg(2)Te3Se tetrahedra and corners with six equivalent Mg(1)TeSe3 tetrahedra. Te(1) is bonded to one Mg(1) and three equivalent Mg(2) atoms to form TeMg4 tetrahedra that share corners with six equivalent Te(1)Mg4 tetrahedra and corners with six equivalent Se(1)Mg4 tetrahedra. Se(1) is bonded to one Mg(2) and three equivalent Mg(1) atoms to form SeMg4 tetrahedra that share corners with six equivalent Te(1)Mg4 tetrahedra and corners with six equivalent Se(1)Mg4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.425
_cell_length_b   4.425
_cell_length_c   7.672
_cell_angle_alpha   106.761
_cell_angle_beta   73.239
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.660
_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
  Mg  Mg0  1  0.005  0.995  0.984  1.0
  Mg  Mg1  1  0.494  0.506  0.518  1.0
  Te  Te2  1  0.876  0.124  0.371  1.0
  Se  Se3  1  0.374  0.626  0.877  1.0
[/CIF]
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