The material structure described by Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(3), one Se(5), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(2)Se4 tetrahedra, and corners with three equivalent Sn(2)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(1)Se4 tetrahedra, and corners with three equivalent Sn(2)Se4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(4)Se4 tetrahedra, and corners with three equivalent Sn(1)Se4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(3)Se4 tetrahedra, and corners with three equivalent Sn(1)Se4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form SnSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(3)Se4 tetrahedra, and corners with three equivalent Cu(4)Se4 tetrahedra. In the second Sn site, Sn(2) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form SnSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(1)Se4 tetrahedra, and corners with three equivalent Cu(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sn(2) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(3)Cu2Sn2 tetrahedra, and corners with three equivalent Se(6)Cu3Sn tetrahedra. In the second Se site, Se(6) is bonded to one Cu(1), one Cu(2), one Cu(4), and one Sn(2) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(3)Cu2Sn2 tetrahedra, and corners with three equivalent Se(5)Cu3Sn tetrahedra. In the third Se site, Se(1) is bonded to one Cu(1), one Cu(3), one Cu(4), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(2)Cu2Sn2 tetrahedra, and corners with three equivalent Se(4)Cu3Sn tetrahedra. In the fourth Se site, Se(2) is bonded to one Cu(3), one Cu(4), one Sn(1), and one Sn(2) atom to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(1)Cu3Sn tetrahedra, and corners with three equivalent Se(4)Cu3Sn tetrahedra. In the fifth Se site, Se(3) is bonded to one Cu(1), one Cu(2), one Sn(1), and one Sn(2) atom to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(5)Cu3Sn tetrahedra, and corners with three equivalent Se(6)Cu3Sn tetrahedra. In the sixth Se site, Se(4) is bonded to one Cu(2), one Cu(3), one Cu(4), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(2)Cu2Sn2 tetrahedra, and corners with three equivalent Se(1)Cu3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.063
_cell_length_b   7.063
_cell_length_c   13.459
_cell_angle_alpha   85.084
_cell_angle_beta   85.084
_cell_angle_gamma   119.940
_symmetry_Int_Tables_number   1
_cell_volume   573.285
_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
  Cu  Cu0  1  0.085  0.920  0.741  1.0
  Cu  Cu1  1  0.920  0.085  0.241  1.0
  Cu  Cu2  1  0.234  0.740  0.243  1.0
  Cu  Cu3  1  0.740  0.234  0.743  1.0
  Cu  Cu4  1  0.155  0.314  0.492  1.0
  Cu  Cu5  1  0.314  0.155  0.992  1.0
  Cu  Cu6  1  0.836  0.657  0.492  1.0
  Cu  Cu7  1  0.657  0.836  0.992  1.0
  Sn  Sn8  1  0.496  0.004  0.501  1.0
  Sn  Sn9  1  0.004  0.496  0.001  1.0
  Sn  Sn10  1  0.426  0.577  0.750  1.0
  Sn  Sn11  1  0.577  0.426  0.250  1.0
  Se  Se12  1  0.117  0.967  0.560  1.0
  Se  Se13  1  0.967  0.117  0.060  1.0
  Se  Se14  1  0.477  0.615  0.548  1.0
  Se  Se15  1  0.615  0.477  0.048  1.0
  Se  Se16  1  0.560  0.040  0.299  1.0
  Se  Se17  1  0.040  0.560  0.799  1.0
  Se  Se18  1  0.833  0.327  0.561  1.0
  Se  Se19  1  0.327  0.833  0.061  1.0
  Se  Se20  1  0.392  0.200  0.810  1.0
  Se  Se21  1  0.200  0.392  0.310  1.0
  Se  Se22  1  0.751  0.912  0.810  1.0
  Se  Se23  1  0.912  0.751  0.310  1.0
[/CIF]
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The material structure described by Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(3), one Se(5), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(2)Se4 tetrahedra, and corners with three equivalent Sn(2)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(1)Se4 tetrahedra, and corners with three equivalent Sn(2)Se4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(4)Se4 tetrahedra, and corners with three equivalent Sn(1)Se4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(3)Se4 tetrahedra, and corners with three equivalent Sn(1)Se4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form SnSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent Sn(2)Se4 tetrahedra, corners with three equivalent Cu(3)Se4 tetrahedra, and corners with three equivalent Cu(4)Se4 tetrahedra. In the second Sn site, Sn(2) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form SnSe4 tetrahedra that share corners with two equivalent Cu(3)Se4 tetrahedra, corners with two equivalent Cu(4)Se4 tetrahedra, corners with two equivalent Sn(1)Se4 tetrahedra, corners with three equivalent Cu(1)Se4 tetrahedra, and corners with three equivalent Cu(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sn(2) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(3)Cu2Sn2 tetrahedra, and corners with three equivalent Se(6)Cu3Sn tetrahedra. In the second Se site, Se(6) is bonded to one Cu(1), one Cu(2), one Cu(4), and one Sn(2) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(3)Cu2Sn2 tetrahedra, and corners with three equivalent Se(5)Cu3Sn tetrahedra. In the third Se site, Se(1) is bonded to one Cu(1), one Cu(3), one Cu(4), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(2)Cu2Sn2 tetrahedra, and corners with three equivalent Se(4)Cu3Sn tetrahedra. In the fourth Se site, Se(2) is bonded to one Cu(3), one Cu(4), one Sn(1), and one Sn(2) atom to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(1)Cu3Sn tetrahedra, and corners with three equivalent Se(4)Cu3Sn tetrahedra. In the fifth Se site, Se(3) is bonded to one Cu(1), one Cu(2), one Sn(1), and one Sn(2) atom to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(2)Cu2Sn2 tetrahedra, corners with two equivalent Se(1)Cu3Sn tetrahedra, corners with two equivalent Se(4)Cu3Sn tetrahedra, corners with three equivalent Se(5)Cu3Sn tetrahedra, and corners with three equivalent Se(6)Cu3Sn tetrahedra. In the sixth Se site, Se(4) is bonded to one Cu(2), one Cu(3), one Cu(4), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu2Sn2 tetrahedra, corners with two equivalent Se(5)Cu3Sn tetrahedra, corners with two equivalent Se(6)Cu3Sn tetrahedra, corners with three equivalent Se(2)Cu2Sn2 tetrahedra, and corners with three equivalent Se(1)Cu3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.063
_cell_length_b   7.063
_cell_length_c   13.459
_cell_angle_alpha   85.084
_cell_angle_beta   85.084
_cell_angle_gamma   119.940
_symmetry_Int_Tables_number   1
_cell_volume   573.285
_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
  Cu  Cu0  1  0.085  0.920  0.741  1.0
  Cu  Cu1  1  0.920  0.085  0.241  1.0
  Cu  Cu2  1  0.234  0.740  0.243  1.0
  Cu  Cu3  1  0.740  0.234  0.743  1.0
  Cu  Cu4  1  0.155  0.314  0.492  1.0
  Cu  Cu5  1  0.314  0.155  0.992  1.0
  Cu  Cu6  1  0.836  0.657  0.492  1.0
  Cu  Cu7  1  0.657  0.836  0.992  1.0
  Sn  Sn8  1  0.496  0.004  0.501  1.0
  Sn  Sn9  1  0.004  0.496  0.001  1.0
  Sn  Sn10  1  0.426  0.577  0.750  1.0
  Sn  Sn11  1  0.577  0.426  0.250  1.0
  Se  Se12  1  0.117  0.967  0.560  1.0
  Se  Se13  1  0.967  0.117  0.060  1.0
  Se  Se14  1  0.477  0.615  0.548  1.0
  Se  Se15  1  0.615  0.477  0.048  1.0
  Se  Se16  1  0.560  0.040  0.299  1.0
  Se  Se17  1  0.040  0.560  0.799  1.0
  Se  Se18  1  0.833  0.327  0.561  1.0
  Se  Se19  1  0.327  0.833  0.061  1.0
  Se  Se20  1  0.392  0.200  0.810  1.0
  Se  Se21  1  0.200  0.392  0.310  1.0
  Se  Se22  1  0.751  0.912  0.810  1.0
  Se  Se23  1  0.912  0.751  0.310  1.0
[/CIF]
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