The material structure described by Hg2TeO5 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one O(1), one O(4), and one O(5) atom. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. Te(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hg(1), one Hg(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Hg(2) and one Te(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg2TeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   7.365
_cell_length_c   10.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.654
_cell_formula_units_Z   4
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
  Hg  Hg0  1  0.223  0.734  0.174  1.0
  Hg  Hg1  1  0.777  0.266  0.674  1.0
  Hg  Hg2  1  0.277  0.234  0.174  1.0
  Hg  Hg3  1  0.723  0.766  0.674  1.0
  Hg  Hg4  1  0.230  0.520  0.835  1.0
  Hg  Hg5  1  0.770  0.480  0.335  1.0
  Hg  Hg6  1  0.270  0.020  0.835  1.0
  Hg  Hg7  1  0.730  0.980  0.335  1.0
  Te  Te8  1  0.241  0.865  0.502  1.0
  Te  Te9  1  0.759  0.135  0.002  1.0
  Te  Te10  1  0.259  0.365  0.502  1.0
  Te  Te11  1  0.741  0.635  0.002  1.0
  O  O12  1  0.150  0.834  0.684  1.0
  O  O13  1  0.850  0.166  0.184  1.0
  O  O14  1  0.350  0.334  0.684  1.0
  O  O15  1  0.650  0.666  0.184  1.0
  O  O16  1  0.456  0.715  0.940  1.0
  O  O17  1  0.544  0.285  0.440  1.0
  O  O18  1  0.044  0.215  0.940  1.0
  O  O19  1  0.956  0.785  0.440  1.0
  O  O20  1  0.371  0.617  0.502  1.0
  O  O21  1  0.629  0.383  0.002  1.0
  O  O22  1  0.129  0.117  0.502  1.0
  O  O23  1  0.871  0.883  0.002  1.0
  O  O24  1  0.541  0.943  0.554  1.0
  O  O25  1  0.459  0.057  0.054  1.0
  O  O26  1  0.959  0.443  0.554  1.0
  O  O27  1  0.041  0.557  0.054  1.0
  O  O28  1  0.342  0.909  0.320  1.0
  O  O29  1  0.658  0.091  0.820  1.0
  O  O30  1  0.158  0.409  0.320  1.0
  O  O31  1  0.842  0.591  0.820  1.0
[/CIF]
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The material structure described by Hg2TeO5 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one O(1), one O(4), and one O(5) atom. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. Te(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hg(1), one Hg(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Hg(2) and one Te(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg2TeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   7.365
_cell_length_c   10.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.654
_cell_formula_units_Z   4
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
  Hg  Hg0  1  0.223  0.734  0.174  1.0
  Hg  Hg1  1  0.777  0.266  0.674  1.0
  Hg  Hg2  1  0.277  0.234  0.174  1.0
  Hg  Hg3  1  0.723  0.766  0.674  1.0
  Hg  Hg4  1  0.230  0.520  0.835  1.0
  Hg  Hg5  1  0.770  0.480  0.335  1.0
  Hg  Hg6  1  0.270  0.020  0.835  1.0
  Hg  Hg7  1  0.730  0.980  0.335  1.0
  Te  Te8  1  0.241  0.865  0.502  1.0
  Te  Te9  1  0.759  0.135  0.002  1.0
  Te  Te10  1  0.259  0.365  0.502  1.0
  Te  Te11  1  0.741  0.635  0.002  1.0
  O  O12  1  0.150  0.834  0.684  1.0
  O  O13  1  0.850  0.166  0.184  1.0
  O  O14  1  0.350  0.334  0.684  1.0
  O  O15  1  0.650  0.666  0.184  1.0
  O  O16  1  0.456  0.715  0.940  1.0
  O  O17  1  0.544  0.285  0.440  1.0
  O  O18  1  0.044  0.215  0.940  1.0
  O  O19  1  0.956  0.785  0.440  1.0
  O  O20  1  0.371  0.617  0.502  1.0
  O  O21  1  0.629  0.383  0.002  1.0
  O  O22  1  0.129  0.117  0.502  1.0
  O  O23  1  0.871  0.883  0.002  1.0
  O  O24  1  0.541  0.943  0.554  1.0
  O  O25  1  0.459  0.057  0.054  1.0
  O  O26  1  0.959  0.443  0.554  1.0
  O  O27  1  0.041  0.557  0.054  1.0
  O  O28  1  0.342  0.909  0.320  1.0
  O  O29  1  0.658  0.091  0.820  1.0
  O  O30  1  0.158  0.409  0.320  1.0
  O  O31  1  0.842  0.591  0.820  1.0
[/CIF]
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