The material structure described by Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Ca(1), four equivalent Ca(2), and four equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), and two equivalent Tl(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.622
_cell_length_b   6.622
_cell_length_c   10.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.972
_symmetry_Int_Tables_number   1
_cell_volume   458.146
_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
  Ca  Ca0  1  0.082  0.082  0.250  1.0
  Ca  Ca1  1  0.918  0.918  0.750  1.0
  Ca  Ca2  1  0.285  0.715  0.000  1.0
  Ca  Ca3  1  0.285  0.715  0.500  1.0
  Ca  Ca4  1  0.715  0.285  0.000  1.0
  Ca  Ca5  1  0.715  0.285  0.500  1.0
  Tl  Tl6  1  0.522  0.522  0.750  1.0
  Tl  Tl7  1  0.478  0.478  0.250  1.0
  Tl  Tl8  1  0.451  0.019  0.750  1.0
  Tl  Tl9  1  0.981  0.549  0.250  1.0
  Tl  Tl10  1  0.549  0.981  0.250  1.0
  Tl  Tl11  1  0.019  0.451  0.750  1.0
  Tl  Tl12  1  0.204  0.204  0.966  1.0
  Tl  Tl13  1  0.796  0.796  0.034  1.0
  Tl  Tl14  1  0.204  0.204  0.534  1.0
  Tl  Tl15  1  0.796  0.796  0.466  1.0
[/CIF]
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The material structure described by Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Ca(1), four equivalent Ca(2), and four equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), and two equivalent Tl(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.622
_cell_length_b   6.622
_cell_length_c   10.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.972
_symmetry_Int_Tables_number   1
_cell_volume   458.146
_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
  Ca  Ca0  1  0.082  0.082  0.250  1.0
  Ca  Ca1  1  0.918  0.918  0.750  1.0
  Ca  Ca2  1  0.285  0.715  0.000  1.0
  Ca  Ca3  1  0.285  0.715  0.500  1.0
  Ca  Ca4  1  0.715  0.285  0.000  1.0
  Ca  Ca5  1  0.715  0.285  0.500  1.0
  Tl  Tl6  1  0.522  0.522  0.750  1.0
  Tl  Tl7  1  0.478  0.478  0.250  1.0
  Tl  Tl8  1  0.451  0.019  0.750  1.0
  Tl  Tl9  1  0.981  0.549  0.250  1.0
  Tl  Tl10  1  0.549  0.981  0.250  1.0
  Tl  Tl11  1  0.019  0.451  0.750  1.0
  Tl  Tl12  1  0.204  0.204  0.966  1.0
  Tl  Tl13  1  0.796  0.796  0.034  1.0
  Tl  Tl14  1  0.204  0.204  0.534  1.0
  Tl  Tl15  1  0.796  0.796  0.466  1.0
[/CIF]
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