The compound described by Ba3AgCu17P6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), two equivalent P(2), two equivalent P(3), and four equivalent P(1) atoms. In the second Ba site, Ba(2) is bonded in a 16-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), four equivalent Cu(3), two equivalent P(1), three equivalent P(2), and three equivalent P(3) atoms. Ag(1) is bonded to two equivalent Cu(4), two equivalent Cu(5), four equivalent Cu(2), and four equivalent Cu(3) atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Cu(6), one P(1), and one P(3) atom. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ag(1), one Cu(6), one P(1), and one P(2) atom. In the third Cu site, Cu(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Ag(1), one Cu(6), one P(2), and one P(3) atom. In the fourth Cu site, Cu(4) is bonded in a 2-coordinate geometry to one Ag(1), one P(1), and one P(3) atom. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to two equivalent Ag(1) and two equivalent P(2) atoms. In the sixth Cu site, Cu(6) is bonded in a 8-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), and four equivalent Cu(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(5), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(4), two equivalent Cu(1), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Ba3Cu17AgP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.173
_cell_length_b   9.173
_cell_length_c   10.447
_cell_angle_alpha   58.274
_cell_angle_beta   58.274
_cell_angle_gamma   37.157
_symmetry_Int_Tables_number   1
_cell_volume   441.786
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.837  0.837  0.988  1.0
  Ba  Ba2  1  0.163  0.163  0.012  1.0
  Cu  Cu3  1  0.440  0.944  0.675  1.0
  Cu  Cu4  1  0.766  0.302  0.668  1.0
  Cu  Cu5  1  0.123  0.581  0.669  1.0
  Cu  Cu6  1  0.944  0.440  0.675  1.0
  Cu  Cu7  1  0.302  0.766  0.668  1.0
  Cu  Cu8  1  0.581  0.123  0.669  1.0
  Cu  Cu9  1  0.560  0.056  0.325  1.0
  Cu  Cu10  1  0.877  0.419  0.331  1.0
  Cu  Cu11  1  0.234  0.698  0.332  1.0
  Cu  Cu12  1  0.056  0.560  0.325  1.0
  Cu  Cu13  1  0.419  0.877  0.331  1.0
  Cu  Cu14  1  0.698  0.234  0.332  1.0
  Cu  Cu15  1  0.169  0.169  0.500  1.0
  Cu  Cu16  1  0.500  0.500  0.500  1.0
  Cu  Cu17  1  0.831  0.831  0.500  1.0
  Cu  Cu18  1  0.674  0.674  0.502  1.0
  Cu  Cu19  1  0.326  0.326  0.498  1.0
  Ag  Ag20  1  0.000  0.000  0.500  1.0
  P  P21  1  0.070  0.070  0.787  1.0
  P  P22  1  0.406  0.406  0.781  1.0
  P  P23  1  0.738  0.738  0.788  1.0
  P  P24  1  0.262  0.262  0.212  1.0
  P  P25  1  0.594  0.594  0.219  1.0
  P  P26  1  0.930  0.930  0.213  1.0
[/CIF]
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The compound described by Ba3AgCu17P6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), two equivalent P(2), two equivalent P(3), and four equivalent P(1) atoms. In the second Ba site, Ba(2) is bonded in a 16-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), four equivalent Cu(3), two equivalent P(1), three equivalent P(2), and three equivalent P(3) atoms. Ag(1) is bonded to two equivalent Cu(4), two equivalent Cu(5), four equivalent Cu(2), and four equivalent Cu(3) atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Cu(6), one P(1), and one P(3) atom. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ag(1), one Cu(6), one P(1), and one P(2) atom. In the third Cu site, Cu(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Ag(1), one Cu(6), one P(2), and one P(3) atom. In the fourth Cu site, Cu(4) is bonded in a 2-coordinate geometry to one Ag(1), one P(1), and one P(3) atom. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to two equivalent Ag(1) and two equivalent P(2) atoms. In the sixth Cu site, Cu(6) is bonded in a 8-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), and four equivalent Cu(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(5), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(4), two equivalent Cu(1), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Ba3Cu17AgP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.173
_cell_length_b   9.173
_cell_length_c   10.447
_cell_angle_alpha   58.274
_cell_angle_beta   58.274
_cell_angle_gamma   37.157
_symmetry_Int_Tables_number   1
_cell_volume   441.786
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.837  0.837  0.988  1.0
  Ba  Ba2  1  0.163  0.163  0.012  1.0
  Cu  Cu3  1  0.440  0.944  0.675  1.0
  Cu  Cu4  1  0.766  0.302  0.668  1.0
  Cu  Cu5  1  0.123  0.581  0.669  1.0
  Cu  Cu6  1  0.944  0.440  0.675  1.0
  Cu  Cu7  1  0.302  0.766  0.668  1.0
  Cu  Cu8  1  0.581  0.123  0.669  1.0
  Cu  Cu9  1  0.560  0.056  0.325  1.0
  Cu  Cu10  1  0.877  0.419  0.331  1.0
  Cu  Cu11  1  0.234  0.698  0.332  1.0
  Cu  Cu12  1  0.056  0.560  0.325  1.0
  Cu  Cu13  1  0.419  0.877  0.331  1.0
  Cu  Cu14  1  0.698  0.234  0.332  1.0
  Cu  Cu15  1  0.169  0.169  0.500  1.0
  Cu  Cu16  1  0.500  0.500  0.500  1.0
  Cu  Cu17  1  0.831  0.831  0.500  1.0
  Cu  Cu18  1  0.674  0.674  0.502  1.0
  Cu  Cu19  1  0.326  0.326  0.498  1.0
  Ag  Ag20  1  0.000  0.000  0.500  1.0
  P  P21  1  0.070  0.070  0.787  1.0
  P  P22  1  0.406  0.406  0.781  1.0
  P  P23  1  0.738  0.738  0.788  1.0
  P  P24  1  0.262  0.262  0.212  1.0
  P  P25  1  0.594  0.594  0.219  1.0
  P  P26  1  0.930  0.930  0.213  1.0
[/CIF]
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