The compound described by Ba3Pb(SO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(12), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(9), two equivalent O(12), two equivalent O(3), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(1), one O(10), two equivalent O(11), two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Pb(1) is bonded in a 6-coordinate geometry to one O(11), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(1), one O(9), and two equivalent O(5) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(10), one O(2), and two equivalent O(6) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one O(11), one O(3), and two equivalent O(7) atoms. In the fourth S site, S(4) is bonded in a tetrahedral geometry to one O(12), one O(4), and two equivalent O(8) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(3), one Pb(1), and one S(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Pb(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Pb(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one S(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one S(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(3) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to two equivalent Ba(3), one Pb(1), and one S(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(4) atom. is represented by the CIF card [CIF]
data_Ba3Pb(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   7.207
_cell_length_c   8.904
_cell_angle_alpha   89.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.729
_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  0.841  0.185  1.0
  Ba  Ba1  1  0.000  0.341  0.316  1.0
  Ba  Ba2  1  0.000  0.159  0.815  1.0
  Pb  Pb3  1  0.500  0.662  0.687  1.0
  S  S4  1  0.000  0.688  0.935  1.0
  S  S5  1  0.000  0.810  0.439  1.0
  S  S6  1  0.500  0.311  0.062  1.0
  S  S7  1  0.500  0.190  0.563  1.0
  O  O8  1  0.000  0.548  0.813  1.0
  O  O9  1  0.000  0.949  0.315  1.0
  O  O10  1  0.500  0.451  0.185  1.0
  O  O11  1  0.500  0.047  0.685  1.0
  O  O12  1  0.221  0.810  0.917  1.0
  O  O13  1  0.779  0.689  0.423  1.0
  O  O14  1  0.719  0.189  0.080  1.0
  O  O15  1  0.281  0.312  0.581  1.0
  O  O16  1  0.281  0.189  0.080  1.0
  O  O17  1  0.719  0.312  0.581  1.0
  O  O18  1  0.779  0.810  0.917  1.0
  O  O19  1  0.221  0.689  0.423  1.0
  O  O20  1  0.000  0.606  0.087  1.0
  O  O21  1  0.000  0.897  0.589  1.0
  O  O22  1  0.500  0.396  0.911  1.0
  O  O23  1  0.500  0.106  0.412  1.0
[/CIF]
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The compound described by Ba3Pb(SO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(12), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(9), two equivalent O(12), two equivalent O(3), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(1), one O(10), two equivalent O(11), two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Pb(1) is bonded in a 6-coordinate geometry to one O(11), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(1), one O(9), and two equivalent O(5) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(10), one O(2), and two equivalent O(6) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one O(11), one O(3), and two equivalent O(7) atoms. In the fourth S site, S(4) is bonded in a tetrahedral geometry to one O(12), one O(4), and two equivalent O(8) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(3), one Pb(1), and one S(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Pb(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Pb(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one S(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one S(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(3) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to two equivalent Ba(3), one Pb(1), and one S(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(4) atom. is represented by the CIF card [CIF]
data_Ba3Pb(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   7.207
_cell_length_c   8.904
_cell_angle_alpha   89.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.729
_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  0.841  0.185  1.0
  Ba  Ba1  1  0.000  0.341  0.316  1.0
  Ba  Ba2  1  0.000  0.159  0.815  1.0
  Pb  Pb3  1  0.500  0.662  0.687  1.0
  S  S4  1  0.000  0.688  0.935  1.0
  S  S5  1  0.000  0.810  0.439  1.0
  S  S6  1  0.500  0.311  0.062  1.0
  S  S7  1  0.500  0.190  0.563  1.0
  O  O8  1  0.000  0.548  0.813  1.0
  O  O9  1  0.000  0.949  0.315  1.0
  O  O10  1  0.500  0.451  0.185  1.0
  O  O11  1  0.500  0.047  0.685  1.0
  O  O12  1  0.221  0.810  0.917  1.0
  O  O13  1  0.779  0.689  0.423  1.0
  O  O14  1  0.719  0.189  0.080  1.0
  O  O15  1  0.281  0.312  0.581  1.0
  O  O16  1  0.281  0.189  0.080  1.0
  O  O17  1  0.719  0.312  0.581  1.0
  O  O18  1  0.779  0.810  0.917  1.0
  O  O19  1  0.221  0.689  0.423  1.0
  O  O20  1  0.000  0.606  0.087  1.0
  O  O21  1  0.000  0.897  0.589  1.0
  O  O22  1  0.500  0.396  0.911  1.0
  O  O23  1  0.500  0.106  0.412  1.0
[/CIF]
.