The crystal structure described by Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 9-coordinate geometry to one H(2), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Tl(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), one Tl(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Tl(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Tl(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(1) and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl(HO)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.873
_cell_length_b   6.873
_cell_length_c   10.660
_cell_angle_alpha   82.389
_cell_angle_beta   82.389
_cell_angle_gamma   57.564
_symmetry_Int_Tables_number   1
_cell_volume   420.133
_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  0.569  0.192  0.129  1.0
  Ba  Ba1  1  0.192  0.569  0.629  1.0
  Ba  Ba2  1  0.808  0.431  0.371  1.0
  Ba  Ba3  1  0.431  0.808  0.871  1.0
  Tl  Tl4  1  0.000  0.500  0.000  1.0
  Tl  Tl5  1  0.500  0.000  0.500  1.0
  H  H6  1  0.908  0.879  0.382  1.0
  H  H7  1  0.314  0.429  0.352  1.0
  H  H8  1  0.032  0.682  0.205  1.0
  H  H9  1  0.879  0.908  0.882  1.0
  H  H10  1  0.429  0.314  0.852  1.0
  H  H11  1  0.682  0.032  0.705  1.0
  H  H12  1  0.318  0.968  0.295  1.0
  H  H13  1  0.571  0.686  0.148  1.0
  H  H14  1  0.121  0.092  0.118  1.0
  H  H15  1  0.968  0.318  0.795  1.0
  H  H16  1  0.686  0.571  0.648  1.0
  H  H17  1  0.092  0.121  0.618  1.0
  H  H18  1  0.130  0.870  0.250  1.0
  H  H19  1  0.870  0.130  0.750  1.0
  O  O20  1  0.455  0.353  0.398  1.0
  O  O21  1  0.877  0.788  0.455  1.0
  O  O22  1  0.353  0.455  0.898  1.0
  O  O23  1  0.102  0.517  0.197  1.0
  O  O24  1  0.788  0.877  0.955  1.0
  O  O25  1  0.517  0.102  0.697  1.0
  O  O26  1  0.483  0.898  0.303  1.0
  O  O27  1  0.212  0.123  0.045  1.0
  O  O28  1  0.898  0.483  0.803  1.0
  O  O29  1  0.647  0.545  0.102  1.0
  O  O30  1  0.123  0.212  0.545  1.0
  O  O31  1  0.545  0.647  0.602  1.0
  O  O32  1  0.983  0.017  0.250  1.0
  O  O33  1  0.017  0.983  0.750  1.0
[/CIF]
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The crystal structure described by Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 9-coordinate geometry to one H(2), one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Tl(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), one Tl(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Tl(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Tl(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to two equivalent Ba(1) and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl(HO)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.873
_cell_length_b   6.873
_cell_length_c   10.660
_cell_angle_alpha   82.389
_cell_angle_beta   82.389
_cell_angle_gamma   57.564
_symmetry_Int_Tables_number   1
_cell_volume   420.133
_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  0.569  0.192  0.129  1.0
  Ba  Ba1  1  0.192  0.569  0.629  1.0
  Ba  Ba2  1  0.808  0.431  0.371  1.0
  Ba  Ba3  1  0.431  0.808  0.871  1.0
  Tl  Tl4  1  0.000  0.500  0.000  1.0
  Tl  Tl5  1  0.500  0.000  0.500  1.0
  H  H6  1  0.908  0.879  0.382  1.0
  H  H7  1  0.314  0.429  0.352  1.0
  H  H8  1  0.032  0.682  0.205  1.0
  H  H9  1  0.879  0.908  0.882  1.0
  H  H10  1  0.429  0.314  0.852  1.0
  H  H11  1  0.682  0.032  0.705  1.0
  H  H12  1  0.318  0.968  0.295  1.0
  H  H13  1  0.571  0.686  0.148  1.0
  H  H14  1  0.121  0.092  0.118  1.0
  H  H15  1  0.968  0.318  0.795  1.0
  H  H16  1  0.686  0.571  0.648  1.0
  H  H17  1  0.092  0.121  0.618  1.0
  H  H18  1  0.130  0.870  0.250  1.0
  H  H19  1  0.870  0.130  0.750  1.0
  O  O20  1  0.455  0.353  0.398  1.0
  O  O21  1  0.877  0.788  0.455  1.0
  O  O22  1  0.353  0.455  0.898  1.0
  O  O23  1  0.102  0.517  0.197  1.0
  O  O24  1  0.788  0.877  0.955  1.0
  O  O25  1  0.517  0.102  0.697  1.0
  O  O26  1  0.483  0.898  0.303  1.0
  O  O27  1  0.212  0.123  0.045  1.0
  O  O28  1  0.898  0.483  0.803  1.0
  O  O29  1  0.647  0.545  0.102  1.0
  O  O30  1  0.123  0.212  0.545  1.0
  O  O31  1  0.545  0.647  0.602  1.0
  O  O32  1  0.983  0.017  0.250  1.0
  O  O33  1  0.017  0.983  0.750  1.0
[/CIF]
.