The compound described by Ba3ZnHg10 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to two equivalent Hg(1), two equivalent Hg(8), four equivalent Hg(3), four equivalent Hg(5), and four equivalent Hg(9) atoms. In the second Ba site, Ba(2) is bonded in a 16-coordinate geometry to two equivalent Hg(2), two equivalent Hg(7), four equivalent Hg(4), four equivalent Hg(6), and four equivalent Zn(1) atoms. In the third Ba site, Ba(3) is bonded in a 14-coordinate geometry to one Hg(7), one Hg(9), two equivalent Hg(1), two equivalent Hg(2), two equivalent Hg(3), two equivalent Hg(6), and four equivalent Hg(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 16-coordinate geometry to one Hg(8), two equivalent Hg(1), two equivalent Hg(2), two equivalent Hg(4), two equivalent Hg(5), two equivalent Hg(9), four equivalent Hg(3), and one Zn(1) atom. There are nine inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 10-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), one Hg(9), two equivalent Hg(3), and two equivalent Hg(4) atoms. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), two equivalent Hg(3), two equivalent Hg(4), and one Zn(1) atom. In the third Hg site, Hg(3) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Hg(1), one Hg(2), one Hg(3), one Hg(5), one Hg(8), and one Hg(9) atom. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Hg(1), one Hg(2), one Hg(4), one Hg(6), one Hg(7), and one Zn(1) atom. In the fifth Hg site, Hg(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Hg(5), two equivalent Hg(3), and two equivalent Hg(9) atoms. In the sixth Hg site, Hg(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), two equivalent Hg(4), and two equivalent Zn(1) atoms. In the seventh Hg site, Hg(7) is bonded in a distorted see-saw-like geometry to two equivalent Ba(2), two equivalent Ba(3), and four equivalent Hg(4) atoms. In the eighth Hg site, Hg(8) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and four equivalent Hg(3) atoms. In the ninth Hg site, Hg(9) is bonded in a 10-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), one Hg(1), two equivalent Hg(3), and two equivalent Hg(5) atoms. Zn(1) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(2), one Hg(2), two equivalent Hg(4), and two equivalent Hg(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ZnHg10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.272
_cell_length_b   7.426
_cell_length_c   17.679
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.431
_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  0.456  0.750  0.750  1.0
  Ba  Ba1  1  0.546  0.250  0.250  1.0
  Ba  Ba2  1  0.823  0.750  0.071  1.0
  Ba  Ba3  1  0.823  0.750  0.429  1.0
  Ba  Ba4  1  0.175  0.250  0.933  1.0
  Ba  Ba5  1  0.175  0.250  0.567  1.0
  Zn  Zn6  1  0.026  0.250  0.361  1.0
  Zn  Zn7  1  0.026  0.250  0.139  1.0
  Hg  Hg8  1  0.357  0.750  0.543  1.0
  Hg  Hg9  1  0.357  0.750  0.957  1.0
  Hg  Hg10  1  0.670  0.250  0.449  1.0
  Hg  Hg11  1  0.670  0.250  0.051  1.0
  Hg  Hg12  1  0.661  0.040  0.602  1.0
  Hg  Hg13  1  0.661  0.460  0.602  1.0
  Hg  Hg14  1  0.661  0.040  0.898  1.0
  Hg  Hg15  1  0.661  0.460  0.898  1.0
  Hg  Hg16  1  0.326  0.973  0.396  1.0
  Hg  Hg17  1  0.326  0.527  0.396  1.0
  Hg  Hg18  1  0.326  0.973  0.104  1.0
  Hg  Hg19  1  0.326  0.527  0.104  1.0
  Hg  Hg20  1  0.983  0.054  0.750  1.0
  Hg  Hg21  1  0.983  0.446  0.750  1.0
  Hg  Hg22  1  0.015  0.962  0.250  1.0
  Hg  Hg23  1  0.015  0.538  0.250  1.0
  Hg  Hg24  1  0.520  0.750  0.250  1.0
  Hg  Hg25  1  0.477  0.250  0.750  1.0
  Hg  Hg26  1  0.978  0.750  0.637  1.0
  Hg  Hg27  1  0.978  0.750  0.863  1.0
[/CIF]
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The compound described by Ba3ZnHg10 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to two equivalent Hg(1), two equivalent Hg(8), four equivalent Hg(3), four equivalent Hg(5), and four equivalent Hg(9) atoms. In the second Ba site, Ba(2) is bonded in a 16-coordinate geometry to two equivalent Hg(2), two equivalent Hg(7), four equivalent Hg(4), four equivalent Hg(6), and four equivalent Zn(1) atoms. In the third Ba site, Ba(3) is bonded in a 14-coordinate geometry to one Hg(7), one Hg(9), two equivalent Hg(1), two equivalent Hg(2), two equivalent Hg(3), two equivalent Hg(6), and four equivalent Hg(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 16-coordinate geometry to one Hg(8), two equivalent Hg(1), two equivalent Hg(2), two equivalent Hg(4), two equivalent Hg(5), two equivalent Hg(9), four equivalent Hg(3), and one Zn(1) atom. There are nine inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 10-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), one Hg(9), two equivalent Hg(3), and two equivalent Hg(4) atoms. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), two equivalent Hg(3), two equivalent Hg(4), and one Zn(1) atom. In the third Hg site, Hg(3) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Hg(1), one Hg(2), one Hg(3), one Hg(5), one Hg(8), and one Hg(9) atom. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Hg(1), one Hg(2), one Hg(4), one Hg(6), one Hg(7), and one Zn(1) atom. In the fifth Hg site, Hg(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Hg(5), two equivalent Hg(3), and two equivalent Hg(9) atoms. In the sixth Hg site, Hg(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), two equivalent Hg(4), and two equivalent Zn(1) atoms. In the seventh Hg site, Hg(7) is bonded in a distorted see-saw-like geometry to two equivalent Ba(2), two equivalent Ba(3), and four equivalent Hg(4) atoms. In the eighth Hg site, Hg(8) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and four equivalent Hg(3) atoms. In the ninth Hg site, Hg(9) is bonded in a 10-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), one Hg(1), two equivalent Hg(3), and two equivalent Hg(5) atoms. Zn(1) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(2), one Hg(2), two equivalent Hg(4), and two equivalent Hg(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ZnHg10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.272
_cell_length_b   7.426
_cell_length_c   17.679
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.431
_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  0.456  0.750  0.750  1.0
  Ba  Ba1  1  0.546  0.250  0.250  1.0
  Ba  Ba2  1  0.823  0.750  0.071  1.0
  Ba  Ba3  1  0.823  0.750  0.429  1.0
  Ba  Ba4  1  0.175  0.250  0.933  1.0
  Ba  Ba5  1  0.175  0.250  0.567  1.0
  Zn  Zn6  1  0.026  0.250  0.361  1.0
  Zn  Zn7  1  0.026  0.250  0.139  1.0
  Hg  Hg8  1  0.357  0.750  0.543  1.0
  Hg  Hg9  1  0.357  0.750  0.957  1.0
  Hg  Hg10  1  0.670  0.250  0.449  1.0
  Hg  Hg11  1  0.670  0.250  0.051  1.0
  Hg  Hg12  1  0.661  0.040  0.602  1.0
  Hg  Hg13  1  0.661  0.460  0.602  1.0
  Hg  Hg14  1  0.661  0.040  0.898  1.0
  Hg  Hg15  1  0.661  0.460  0.898  1.0
  Hg  Hg16  1  0.326  0.973  0.396  1.0
  Hg  Hg17  1  0.326  0.527  0.396  1.0
  Hg  Hg18  1  0.326  0.973  0.104  1.0
  Hg  Hg19  1  0.326  0.527  0.104  1.0
  Hg  Hg20  1  0.983  0.054  0.750  1.0
  Hg  Hg21  1  0.983  0.446  0.750  1.0
  Hg  Hg22  1  0.015  0.962  0.250  1.0
  Hg  Hg23  1  0.015  0.538  0.250  1.0
  Hg  Hg24  1  0.520  0.750  0.250  1.0
  Hg  Hg25  1  0.477  0.250  0.750  1.0
  Hg  Hg26  1  0.978  0.750  0.637  1.0
  Hg  Hg27  1  0.978  0.750  0.863  1.0
[/CIF]
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