The compound described by K5BaTaP4 crystallizes in the monoclinic Cc space group. There are five inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(3), and two equivalent P(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one P(1), one P(3), one P(4), and two equivalent P(2) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one P(1), one P(2), one P(3), and one P(4) atom. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(3) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(4) atoms. Ba(1) is bonded in a 5-coordinate geometry to one P(1), one P(3), one P(4), and two equivalent P(2) atoms. Ta(1) is bonded in a tetrahedral geometry to one P(1), one P(2), one P(3), and one P(4) atom. There are four inequivalent P sites. In the first P site, P(4) is bonded in a 8-coordinate geometry to one K(2), one K(3), two equivalent K(1), two equivalent K(5), one Ba(1), and one Ta(1) atom. In the second P site, P(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one K(5), one Ba(1), and one Ta(1) atom. In the third P site, P(2) is bonded in a 8-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(2), two equivalent Ba(1), and one Ta(1) atom. In the fourth P site, P(3) is bonded in a 8-coordinate geometry to one K(2), one K(3), two equivalent K(1), two equivalent K(4), one Ba(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5BaTaP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.270
_cell_length_b   10.270
_cell_length_c   7.997
_cell_angle_alpha   89.311
_cell_angle_beta   89.311
_cell_angle_gamma   120.518
_symmetry_Int_Tables_number   1
_cell_volume   726.436
_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
  K  K0  1  0.464  0.525  0.501  1.0
  K  K1  1  0.061  0.526  0.501  1.0
  K  K2  1  0.525  0.464  0.001  1.0
  K  K3  1  0.526  0.061  0.001  1.0
  K  K4  1  0.866  0.146  0.677  1.0
  K  K5  1  0.289  0.154  0.696  1.0
  K  K6  1  0.853  0.713  0.667  1.0
  K  K7  1  0.146  0.866  0.177  1.0
  K  K8  1  0.713  0.853  0.167  1.0
  K  K9  1  0.154  0.289  0.196  1.0
  Ba  Ba10  1  0.465  0.933  0.496  1.0
  Ba  Ba11  1  0.933  0.465  0.996  1.0
  Ta  Ta12  1  0.670  0.334  0.395  1.0
  Ta  Ta13  1  0.334  0.670  0.895  1.0
  P  P14  1  0.677  0.333  0.696  1.0
  P  P15  1  0.333  0.677  0.196  1.0
  P  P16  1  0.794  0.203  0.292  1.0
  P  P17  1  0.407  0.196  0.312  1.0
  P  P18  1  0.801  0.591  0.283  1.0
  P  P19  1  0.203  0.794  0.792  1.0
  P  P20  1  0.591  0.801  0.783  1.0
  P  P21  1  0.196  0.407  0.812  1.0
[/CIF]
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The compound described by K5BaTaP4 crystallizes in the monoclinic Cc space group. There are five inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(3), and two equivalent P(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one P(1), one P(3), one P(4), and two equivalent P(2) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one P(1), one P(2), one P(3), and one P(4) atom. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(3) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one P(1), one P(2), and two equivalent P(4) atoms. Ba(1) is bonded in a 5-coordinate geometry to one P(1), one P(3), one P(4), and two equivalent P(2) atoms. Ta(1) is bonded in a tetrahedral geometry to one P(1), one P(2), one P(3), and one P(4) atom. There are four inequivalent P sites. In the first P site, P(4) is bonded in a 8-coordinate geometry to one K(2), one K(3), two equivalent K(1), two equivalent K(5), one Ba(1), and one Ta(1) atom. In the second P site, P(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one K(5), one Ba(1), and one Ta(1) atom. In the third P site, P(2) is bonded in a 8-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(2), two equivalent Ba(1), and one Ta(1) atom. In the fourth P site, P(3) is bonded in a 8-coordinate geometry to one K(2), one K(3), two equivalent K(1), two equivalent K(4), one Ba(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5BaTaP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.270
_cell_length_b   10.270
_cell_length_c   7.997
_cell_angle_alpha   89.311
_cell_angle_beta   89.311
_cell_angle_gamma   120.518
_symmetry_Int_Tables_number   1
_cell_volume   726.436
_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
  K  K0  1  0.464  0.525  0.501  1.0
  K  K1  1  0.061  0.526  0.501  1.0
  K  K2  1  0.525  0.464  0.001  1.0
  K  K3  1  0.526  0.061  0.001  1.0
  K  K4  1  0.866  0.146  0.677  1.0
  K  K5  1  0.289  0.154  0.696  1.0
  K  K6  1  0.853  0.713  0.667  1.0
  K  K7  1  0.146  0.866  0.177  1.0
  K  K8  1  0.713  0.853  0.167  1.0
  K  K9  1  0.154  0.289  0.196  1.0
  Ba  Ba10  1  0.465  0.933  0.496  1.0
  Ba  Ba11  1  0.933  0.465  0.996  1.0
  Ta  Ta12  1  0.670  0.334  0.395  1.0
  Ta  Ta13  1  0.334  0.670  0.895  1.0
  P  P14  1  0.677  0.333  0.696  1.0
  P  P15  1  0.333  0.677  0.196  1.0
  P  P16  1  0.794  0.203  0.292  1.0
  P  P17  1  0.407  0.196  0.312  1.0
  P  P18  1  0.801  0.591  0.283  1.0
  P  P19  1  0.203  0.794  0.792  1.0
  P  P20  1  0.591  0.801  0.783  1.0
  P  P21  1  0.196  0.407  0.812  1.0
[/CIF]
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