The material described by K5BaNbAs4 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 As(1), two equivalent As(3), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one As(1), one As(3), one As(4), and two equivalent As(2) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), and two equivalent As(4) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one As(1), one As(2), and two equivalent As(3) atoms. Ba(1) is bonded in a 5-coordinate geometry to one As(1), one As(3), one As(4), and two equivalent As(2) atoms. Nb(1) is bonded in a tetrahedral geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) 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 Nb(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one K(5), one Ba(1), and one Nb(1) atom. In the third As site, As(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 Nb(1) atom. In the fourth As site, As(3) 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 Nb(1) atom. is represented by the CIF card [CIF]
data_K5BaNbAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.527
_cell_length_b   10.527
_cell_length_c   8.192
_cell_angle_alpha   89.388
_cell_angle_beta   89.388
_cell_angle_gamma   120.630
_symmetry_Int_Tables_number   1
_cell_volume   781.038
_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  0.466  0.525  0.609  1.0
  K  K1  1  0.059  0.526  0.610  1.0
  K  K2  1  0.525  0.466  0.109  1.0
  K  K3  1  0.526  0.059  0.110  1.0
  K  K4  1  0.865  0.146  0.787  1.0
  K  K5  1  0.288  0.152  0.801  1.0
  K  K6  1  0.854  0.713  0.779  1.0
  K  K7  1  0.146  0.865  0.287  1.0
  K  K8  1  0.713  0.854  0.279  1.0
  K  K9  1  0.152  0.288  0.301  1.0
  Ba  Ba10  1  0.466  0.936  0.606  1.0
  Ba  Ba11  1  0.936  0.466  0.106  1.0
  Nb  Nb12  1  0.668  0.335  0.502  1.0
  Nb  Nb13  1  0.335  0.668  0.002  1.0
  As  As14  1  0.675  0.332  0.810  1.0
  As  As15  1  0.332  0.675  0.310  1.0
  As  As16  1  0.201  0.796  0.899  1.0
  As  As17  1  0.595  0.803  0.891  1.0
  As  As18  1  0.195  0.403  0.915  1.0
  As  As19  1  0.796  0.201  0.399  1.0
  As  As20  1  0.403  0.195  0.415  1.0
  As  As21  1  0.803  0.595  0.391  1.0
[/CIF]
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The material described by K5BaNbAs4 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 As(1), two equivalent As(3), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one As(1), one As(3), one As(4), and two equivalent As(2) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), and two equivalent As(4) atoms. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one As(1), one As(2), and two equivalent As(3) atoms. Ba(1) is bonded in a 5-coordinate geometry to one As(1), one As(3), one As(4), and two equivalent As(2) atoms. Nb(1) is bonded in a tetrahedral geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) 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 Nb(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one K(5), one Ba(1), and one Nb(1) atom. In the third As site, As(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 Nb(1) atom. In the fourth As site, As(3) 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 Nb(1) atom. is represented by the CIF card [CIF]
data_K5BaNbAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.527
_cell_length_b   10.527
_cell_length_c   8.192
_cell_angle_alpha   89.388
_cell_angle_beta   89.388
_cell_angle_gamma   120.630
_symmetry_Int_Tables_number   1
_cell_volume   781.038
_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  0.466  0.525  0.609  1.0
  K  K1  1  0.059  0.526  0.610  1.0
  K  K2  1  0.525  0.466  0.109  1.0
  K  K3  1  0.526  0.059  0.110  1.0
  K  K4  1  0.865  0.146  0.787  1.0
  K  K5  1  0.288  0.152  0.801  1.0
  K  K6  1  0.854  0.713  0.779  1.0
  K  K7  1  0.146  0.865  0.287  1.0
  K  K8  1  0.713  0.854  0.279  1.0
  K  K9  1  0.152  0.288  0.301  1.0
  Ba  Ba10  1  0.466  0.936  0.606  1.0
  Ba  Ba11  1  0.936  0.466  0.106  1.0
  Nb  Nb12  1  0.668  0.335  0.502  1.0
  Nb  Nb13  1  0.335  0.668  0.002  1.0
  As  As14  1  0.675  0.332  0.810  1.0
  As  As15  1  0.332  0.675  0.310  1.0
  As  As16  1  0.201  0.796  0.899  1.0
  As  As17  1  0.595  0.803  0.891  1.0
  As  As18  1  0.195  0.403  0.915  1.0
  As  As19  1  0.796  0.201  0.399  1.0
  As  As20  1  0.403  0.195  0.415  1.0
  As  As21  1  0.803  0.595  0.391  1.0
[/CIF]
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