The structure described by KBa2As5 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one As(13), one As(2), two equivalent As(1), two equivalent As(15), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one As(10), one As(11), one As(15), one As(4), one As(6), one As(9), and two equivalent As(7) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one As(10), one As(11), one As(12), one As(16), one As(3), one As(5), and two equivalent As(8) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one As(2), two equivalent As(14), two equivalent As(15), two equivalent As(4), and two equivalent As(6) atoms. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one As(13), two equivalent As(1), two equivalent As(16), two equivalent As(3), and two equivalent As(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one As(1), one As(4), one As(5), one As(6), one As(7), one As(8), and two equivalent As(9) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one As(14), one As(3), one As(4), one As(5), one As(7), one As(8), and two equivalent As(12) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one As(10), one As(12), one As(14), one As(16), one As(5), one As(6), one As(9), and two equivalent As(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one As(1), one As(11), one As(12), one As(15), one As(3), one As(4), one As(9), and two equivalent As(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one As(13), one As(2), two equivalent As(14), two equivalent As(16), and two equivalent As(5) atoms. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to two equivalent As(1), two equivalent As(15), two equivalent As(16), and two equivalent As(6) atoms. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to two equivalent As(14), two equivalent As(15), two equivalent As(16), and two equivalent As(3) atoms. There are sixteen inequivalent As sites. In the first As site, As(1) is bonded to one K(1), one Ba(1), one Ba(2), one Ba(5), one Ba(7), one As(10), and one As(15) atom to form a mixture of distorted face and corner-sharing AsKBa4As2 pentagonal bipyramids. In the second As site, As(2) is bonded in a 5-coordinate geometry to one K(1), one K(4), one Ba(6), and two equivalent As(3) atoms. In the third As site, As(3) is bonded in a 7-coordinate geometry to one K(3), one Ba(1), one Ba(3), one Ba(5), one Ba(8), one As(2), and one As(5) atom. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to one K(1), one K(2), one K(4), one Ba(2), one Ba(3), one Ba(5), one As(6), and one As(7) atom. In the fifth As site, As(5) is bonded in a 8-coordinate geometry to one K(3), one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(6), one As(3), and one As(8) atom. In the sixth As site, As(6) is bonded in a 7-coordinate geometry to one K(2), one K(4), one Ba(2), one Ba(4), one Ba(7), one As(13), and one As(4) atom. In the seventh As site, As(7) is bonded in a 8-coordinate geometry to two equivalent K(2), one Ba(2), one Ba(3), two equivalent Ba(5), one As(4), and one As(9) atom. In the eighth As site, As(8) is bonded in a 8-coordinate geometry to two equivalent K(3), one Ba(2), one Ba(3), two equivalent Ba(4), one As(12), and one As(5) atom. In the ninth As site, As(9) is bonded to one K(2), one Ba(4), one Ba(5), two equivalent Ba(2), one As(10), and one As(7) atom to form a mixture of distorted face and corner-sharing AsKBa4As2 pentagonal bipyramids. In the tenth As site, As(10) is bonded in a 5-coordinate geometry to one K(2), one K(3), one Ba(4), one As(1), and one As(9) atom. In the eleventh As site, As(11) is bonded in a 5-coordinate geometry to one K(2), one K(3), one Ba(5), one As(12), and one As(14) atom. In the twelfth As site, As(12) is bonded to one K(3), one Ba(4), one Ba(5), two equivalent Ba(3), one As(11), and one As(8) atom to form distorted corner-sharing AsKBa4As2 pentagonal bipyramids. In the thirteenth As site, As(13) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(6), and two equivalent As(6) atoms. In the fourteenth As site, As(14) is bonded in a 7-coordinate geometry to one K(4), one Ba(3), one Ba(4), one Ba(6), one Ba(8), one As(11), and one As(16) atom. In the fifteenth As site, As(15) is bonded in a 8-coordinate geometry to one K(1), one K(2), one K(4), one Ba(5), one Ba(7), one Ba(8), one As(1), and one As(15) atom. In the sixteenth As site, As(16) is bonded in a 8-coordinate geometry to one K(3), one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one As(14), and one As(16) atom. is represented by the CIF card [CIF]
data_KBa2As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.022
_cell_length_b   13.022
_cell_length_c   11.680
_cell_angle_alpha   89.859
_cell_angle_beta   89.859
_cell_angle_gamma   131.559
_symmetry_Int_Tables_number   1
_cell_volume   1482.098
_cell_formula_units_Z   6
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  0.819  0.819  0.851  1.0
  K  K1  1  0.492  0.164  0.852  1.0
  K  K2  1  0.842  0.175  0.352  1.0
  K  K3  1  0.164  0.492  0.852  1.0
  K  K4  1  0.434  0.434  0.729  1.0
  K  K5  1  0.175  0.842  0.352  1.0
  Ba  Ba6  1  0.905  0.905  0.224  1.0
  Ba  Ba7  1  0.939  0.603  0.047  1.0
  Ba  Ba8  1  0.729  0.397  0.549  1.0
  Ba  Ba9  1  0.569  0.230  0.228  1.0
  Ba  Ba10  1  0.766  0.100  0.735  1.0
  Ba  Ba11  1  0.603  0.939  0.047  1.0
  Ba  Ba12  1  0.397  0.729  0.549  1.0
  Ba  Ba13  1  0.230  0.569  0.228  1.0
  Ba  Ba14  1  0.503  0.503  0.356  1.0
  Ba  Ba15  1  0.274  0.274  0.035  1.0
  Ba  Ba16  1  0.067  0.067  0.546  1.0
  Ba  Ba17  1  0.100  0.766  0.735  1.0
  As  As18  1  0.931  0.099  0.988  1.0
  As  As19  1  0.713  0.713  0.575  1.0
  As  As20  1  0.897  0.733  0.484  1.0
  As  As21  1  0.746  0.519  0.813  1.0
  As  As22  1  0.812  0.590  0.305  1.0
  As  As23  1  0.607  0.438  0.998  1.0
  As  As24  1  0.857  0.414  0.809  1.0
  As  As25  1  0.919  0.479  0.308  1.0
  As  As26  1  0.773  0.268  0.987  1.0
  As  As27  1  0.954  0.285  0.078  1.0
  As  As28  1  0.380  0.043  0.578  1.0
  As  As29  1  0.564  0.064  0.487  1.0
  As  As30  1  0.414  0.857  0.809  1.0
  As  As31  1  0.479  0.919  0.308  1.0
  As  As32  1  0.733  0.897  0.484  1.0
  As  As33  1  0.268  0.773  0.987  1.0
  As  As34  1  0.519  0.746  0.813  1.0
  As  As35  1  0.590  0.812  0.305  1.0
  As  As36  1  0.438  0.607  0.998  1.0
  As  As37  1  0.622  0.622  0.081  1.0
  As  As38  1  0.043  0.380  0.578  1.0
  As  As39  1  0.223  0.397  0.483  1.0
  As  As40  1  0.072  0.180  0.808  1.0
  As  As41  1  0.152  0.261  0.299  1.0
  As  As42  1  0.397  0.223  0.483  1.0
  As  As43  1  0.180  0.072  0.808  1.0
  As  As44  1  0.261  0.152  0.299  1.0
  As  As45  1  0.099  0.931  0.988  1.0
  As  As46  1  0.285  0.954  0.078  1.0
  As  As47  1  0.064  0.564  0.487  1.0
[/CIF]
.
The structure described by KBa2As5 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one As(13), one As(2), two equivalent As(1), two equivalent As(15), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one As(10), one As(11), one As(15), one As(4), one As(6), one As(9), and two equivalent As(7) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one As(10), one As(11), one As(12), one As(16), one As(3), one As(5), and two equivalent As(8) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one As(2), two equivalent As(14), two equivalent As(15), two equivalent As(4), and two equivalent As(6) atoms. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one As(13), two equivalent As(1), two equivalent As(16), two equivalent As(3), and two equivalent As(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one As(1), one As(4), one As(5), one As(6), one As(7), one As(8), and two equivalent As(9) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one As(14), one As(3), one As(4), one As(5), one As(7), one As(8), and two equivalent As(12) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one As(10), one As(12), one As(14), one As(16), one As(5), one As(6), one As(9), and two equivalent As(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one As(1), one As(11), one As(12), one As(15), one As(3), one As(4), one As(9), and two equivalent As(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one As(13), one As(2), two equivalent As(14), two equivalent As(16), and two equivalent As(5) atoms. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to two equivalent As(1), two equivalent As(15), two equivalent As(16), and two equivalent As(6) atoms. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to two equivalent As(14), two equivalent As(15), two equivalent As(16), and two equivalent As(3) atoms. There are sixteen inequivalent As sites. In the first As site, As(1) is bonded to one K(1), one Ba(1), one Ba(2), one Ba(5), one Ba(7), one As(10), and one As(15) atom to form a mixture of distorted face and corner-sharing AsKBa4As2 pentagonal bipyramids. In the second As site, As(2) is bonded in a 5-coordinate geometry to one K(1), one K(4), one Ba(6), and two equivalent As(3) atoms. In the third As site, As(3) is bonded in a 7-coordinate geometry to one K(3), one Ba(1), one Ba(3), one Ba(5), one Ba(8), one As(2), and one As(5) atom. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to one K(1), one K(2), one K(4), one Ba(2), one Ba(3), one Ba(5), one As(6), and one As(7) atom. In the fifth As site, As(5) is bonded in a 8-coordinate geometry to one K(3), one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(6), one As(3), and one As(8) atom. In the sixth As site, As(6) is bonded in a 7-coordinate geometry to one K(2), one K(4), one Ba(2), one Ba(4), one Ba(7), one As(13), and one As(4) atom. In the seventh As site, As(7) is bonded in a 8-coordinate geometry to two equivalent K(2), one Ba(2), one Ba(3), two equivalent Ba(5), one As(4), and one As(9) atom. In the eighth As site, As(8) is bonded in a 8-coordinate geometry to two equivalent K(3), one Ba(2), one Ba(3), two equivalent Ba(4), one As(12), and one As(5) atom. In the ninth As site, As(9) is bonded to one K(2), one Ba(4), one Ba(5), two equivalent Ba(2), one As(10), and one As(7) atom to form a mixture of distorted face and corner-sharing AsKBa4As2 pentagonal bipyramids. In the tenth As site, As(10) is bonded in a 5-coordinate geometry to one K(2), one K(3), one Ba(4), one As(1), and one As(9) atom. In the eleventh As site, As(11) is bonded in a 5-coordinate geometry to one K(2), one K(3), one Ba(5), one As(12), and one As(14) atom. In the twelfth As site, As(12) is bonded to one K(3), one Ba(4), one Ba(5), two equivalent Ba(3), one As(11), and one As(8) atom to form distorted corner-sharing AsKBa4As2 pentagonal bipyramids. In the thirteenth As site, As(13) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(6), and two equivalent As(6) atoms. In the fourteenth As site, As(14) is bonded in a 7-coordinate geometry to one K(4), one Ba(3), one Ba(4), one Ba(6), one Ba(8), one As(11), and one As(16) atom. In the fifteenth As site, As(15) is bonded in a 8-coordinate geometry to one K(1), one K(2), one K(4), one Ba(5), one Ba(7), one Ba(8), one As(1), and one As(15) atom. In the sixteenth As site, As(16) is bonded in a 8-coordinate geometry to one K(3), one Ba(1), one Ba(4), one Ba(6), one Ba(7), one Ba(8), one As(14), and one As(16) atom. is represented by the CIF card [CIF]
data_KBa2As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.022
_cell_length_b   13.022
_cell_length_c   11.680
_cell_angle_alpha   89.859
_cell_angle_beta   89.859
_cell_angle_gamma   131.559
_symmetry_Int_Tables_number   1
_cell_volume   1482.098
_cell_formula_units_Z   6
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  0.819  0.819  0.851  1.0
  K  K1  1  0.492  0.164  0.852  1.0
  K  K2  1  0.842  0.175  0.352  1.0
  K  K3  1  0.164  0.492  0.852  1.0
  K  K4  1  0.434  0.434  0.729  1.0
  K  K5  1  0.175  0.842  0.352  1.0
  Ba  Ba6  1  0.905  0.905  0.224  1.0
  Ba  Ba7  1  0.939  0.603  0.047  1.0
  Ba  Ba8  1  0.729  0.397  0.549  1.0
  Ba  Ba9  1  0.569  0.230  0.228  1.0
  Ba  Ba10  1  0.766  0.100  0.735  1.0
  Ba  Ba11  1  0.603  0.939  0.047  1.0
  Ba  Ba12  1  0.397  0.729  0.549  1.0
  Ba  Ba13  1  0.230  0.569  0.228  1.0
  Ba  Ba14  1  0.503  0.503  0.356  1.0
  Ba  Ba15  1  0.274  0.274  0.035  1.0
  Ba  Ba16  1  0.067  0.067  0.546  1.0
  Ba  Ba17  1  0.100  0.766  0.735  1.0
  As  As18  1  0.931  0.099  0.988  1.0
  As  As19  1  0.713  0.713  0.575  1.0
  As  As20  1  0.897  0.733  0.484  1.0
  As  As21  1  0.746  0.519  0.813  1.0
  As  As22  1  0.812  0.590  0.305  1.0
  As  As23  1  0.607  0.438  0.998  1.0
  As  As24  1  0.857  0.414  0.809  1.0
  As  As25  1  0.919  0.479  0.308  1.0
  As  As26  1  0.773  0.268  0.987  1.0
  As  As27  1  0.954  0.285  0.078  1.0
  As  As28  1  0.380  0.043  0.578  1.0
  As  As29  1  0.564  0.064  0.487  1.0
  As  As30  1  0.414  0.857  0.809  1.0
  As  As31  1  0.479  0.919  0.308  1.0
  As  As32  1  0.733  0.897  0.484  1.0
  As  As33  1  0.268  0.773  0.987  1.0
  As  As34  1  0.519  0.746  0.813  1.0
  As  As35  1  0.590  0.812  0.305  1.0
  As  As36  1  0.438  0.607  0.998  1.0
  As  As37  1  0.622  0.622  0.081  1.0
  As  As38  1  0.043  0.380  0.578  1.0
  As  As39  1  0.223  0.397  0.483  1.0
  As  As40  1  0.072  0.180  0.808  1.0
  As  As41  1  0.152  0.261  0.299  1.0
  As  As42  1  0.397  0.223  0.483  1.0
  As  As43  1  0.180  0.072  0.808  1.0
  As  As44  1  0.261  0.152  0.299  1.0
  As  As45  1  0.099  0.931  0.988  1.0
  As  As46  1  0.285  0.954  0.078  1.0
  As  As47  1  0.064  0.564  0.487  1.0
[/CIF]
.