The material structure described by Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. Ba(1) is bonded in a 15-coordinate geometry to two equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and five equivalent P(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1) and four equivalent P(1) atoms to form distorted face-sharing CuBa4P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), two equivalent P(1), and two equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Cu(1), two equivalent Cu(2), and one P(2) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to five equivalent Ba(1), two equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2Cu3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.362
_cell_length_b   8.362
_cell_length_c   8.361
_cell_angle_alpha   136.367
_cell_angle_beta   111.912
_cell_angle_gamma   84.433
_symmetry_Int_Tables_number   1
_cell_volume   360.359
_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
  Ba  Ba0  1  0.093  0.892  0.201  1.0
  Ba  Ba1  1  0.907  0.108  0.799  1.0
  Ba  Ba2  1  0.310  0.608  0.701  1.0
  Ba  Ba3  1  0.690  0.392  0.299  1.0
  Cu  Cu4  1  0.500  0.750  0.250  1.0
  Cu  Cu5  1  0.500  0.250  0.750  1.0
  Cu  Cu6  1  0.282  0.032  0.750  1.0
  Cu  Cu7  1  0.718  0.468  0.750  1.0
  Cu  Cu8  1  0.282  0.532  0.250  1.0
  Cu  Cu9  1  0.718  0.968  0.250  1.0
  P  P10  1  0.489  0.122  0.368  1.0
  P  P11  1  0.511  0.878  0.632  1.0
  P  P12  1  0.246  0.378  0.868  1.0
  P  P13  1  0.754  0.622  0.132  1.0
  P  P14  1  0.972  0.338  0.634  1.0
  P  P15  1  0.028  0.662  0.366  1.0
  P  P16  1  0.704  0.838  0.866  1.0
  P  P17  1  0.296  0.162  0.134  1.0
[/CIF]
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The material structure described by Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. Ba(1) is bonded in a 15-coordinate geometry to two equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and five equivalent P(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1) and four equivalent P(1) atoms to form distorted face-sharing CuBa4P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), two equivalent P(1), and two equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Cu(1), two equivalent Cu(2), and one P(2) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to five equivalent Ba(1), two equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2Cu3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.362
_cell_length_b   8.362
_cell_length_c   8.361
_cell_angle_alpha   136.367
_cell_angle_beta   111.912
_cell_angle_gamma   84.433
_symmetry_Int_Tables_number   1
_cell_volume   360.359
_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
  Ba  Ba0  1  0.093  0.892  0.201  1.0
  Ba  Ba1  1  0.907  0.108  0.799  1.0
  Ba  Ba2  1  0.310  0.608  0.701  1.0
  Ba  Ba3  1  0.690  0.392  0.299  1.0
  Cu  Cu4  1  0.500  0.750  0.250  1.0
  Cu  Cu5  1  0.500  0.250  0.750  1.0
  Cu  Cu6  1  0.282  0.032  0.750  1.0
  Cu  Cu7  1  0.718  0.468  0.750  1.0
  Cu  Cu8  1  0.282  0.532  0.250  1.0
  Cu  Cu9  1  0.718  0.968  0.250  1.0
  P  P10  1  0.489  0.122  0.368  1.0
  P  P11  1  0.511  0.878  0.632  1.0
  P  P12  1  0.246  0.378  0.868  1.0
  P  P13  1  0.754  0.622  0.132  1.0
  P  P14  1  0.972  0.338  0.634  1.0
  P  P15  1  0.028  0.662  0.366  1.0
  P  P16  1  0.704  0.838  0.866  1.0
  P  P17  1  0.296  0.162  0.134  1.0
[/CIF]
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