The compound described by Be2CuTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. Be(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form BeF4 tetrahedra that share corners with four equivalent Tl(1)OF4 square pyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Tl(1) is bonded to one O(3), one F(1), one F(2), one F(3), and one F(4) atom to form distorted TlOF4 square pyramids that share corners with four equivalent Be(1)F4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Tl(1) atom. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted single-bond geometry to one Be(1) and one Tl(1) atom. In the second F site, F(1) is bonded in a bent 120 degrees geometry to one Be(1) and one Tl(1) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to one Be(1) and one Tl(1) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_Be2Tl2Cu(O3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   9.118
_cell_length_c   14.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.108
_symmetry_Int_Tables_number   1
_cell_volume   587.170
_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
  Be  Be0  1  0.712  0.550  0.862  1.0
  Be  Be1  1  0.288  0.450  0.138  1.0
  Be  Be2  1  0.288  0.950  0.362  1.0
  Be  Be3  1  0.712  0.050  0.638  1.0
  Tl  Tl4  1  0.956  0.729  0.111  1.0
  Tl  Tl5  1  0.044  0.271  0.889  1.0
  Tl  Tl6  1  0.044  0.771  0.611  1.0
  Tl  Tl7  1  0.956  0.229  0.389  1.0
  Cu  Cu8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.216  0.908  0.824  1.0
  O  O11  1  0.784  0.092  0.176  1.0
  O  O12  1  0.784  0.592  0.324  1.0
  O  O13  1  0.216  0.408  0.676  1.0
  O  O14  1  0.341  0.531  0.627  1.0
  O  O15  1  0.659  0.469  0.373  1.0
  O  O16  1  0.659  0.969  0.127  1.0
  O  O17  1  0.341  0.031  0.873  1.0
  O  O18  1  0.835  0.040  0.937  1.0
  O  O19  1  0.165  0.960  0.063  1.0
  O  O20  1  0.165  0.460  0.437  1.0
  O  O21  1  0.835  0.540  0.563  1.0
  F  F22  1  0.356  0.507  0.858  1.0
  F  F23  1  0.644  0.493  0.142  1.0
  F  F24  1  0.644  0.993  0.358  1.0
  F  F25  1  0.356  0.007  0.642  1.0
  F  F26  1  0.693  0.873  0.618  1.0
  F  F27  1  0.307  0.127  0.382  1.0
  F  F28  1  0.307  0.627  0.118  1.0
  F  F29  1  0.693  0.373  0.882  1.0
  F  F30  1  0.840  0.660  0.949  1.0
  F  F31  1  0.160  0.340  0.051  1.0
  F  F32  1  0.160  0.840  0.449  1.0
  F  F33  1  0.840  0.160  0.551  1.0
  F  F34  1  0.849  0.622  0.766  1.0
  F  F35  1  0.151  0.378  0.234  1.0
  F  F36  1  0.151  0.878  0.266  1.0
  F  F37  1  0.849  0.122  0.734  1.0
[/CIF]
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The compound described by Be2CuTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. Be(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form BeF4 tetrahedra that share corners with four equivalent Tl(1)OF4 square pyramids. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Tl(1) is bonded to one O(3), one F(1), one F(2), one F(3), and one F(4) atom to form distorted TlOF4 square pyramids that share corners with four equivalent Be(1)F4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Tl(1) atom. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted single-bond geometry to one Be(1) and one Tl(1) atom. In the second F site, F(1) is bonded in a bent 120 degrees geometry to one Be(1) and one Tl(1) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to one Be(1) and one Tl(1) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_Be2Tl2Cu(O3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   9.118
_cell_length_c   14.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.108
_symmetry_Int_Tables_number   1
_cell_volume   587.170
_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
  Be  Be0  1  0.712  0.550  0.862  1.0
  Be  Be1  1  0.288  0.450  0.138  1.0
  Be  Be2  1  0.288  0.950  0.362  1.0
  Be  Be3  1  0.712  0.050  0.638  1.0
  Tl  Tl4  1  0.956  0.729  0.111  1.0
  Tl  Tl5  1  0.044  0.271  0.889  1.0
  Tl  Tl6  1  0.044  0.771  0.611  1.0
  Tl  Tl7  1  0.956  0.229  0.389  1.0
  Cu  Cu8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.216  0.908  0.824  1.0
  O  O11  1  0.784  0.092  0.176  1.0
  O  O12  1  0.784  0.592  0.324  1.0
  O  O13  1  0.216  0.408  0.676  1.0
  O  O14  1  0.341  0.531  0.627  1.0
  O  O15  1  0.659  0.469  0.373  1.0
  O  O16  1  0.659  0.969  0.127  1.0
  O  O17  1  0.341  0.031  0.873  1.0
  O  O18  1  0.835  0.040  0.937  1.0
  O  O19  1  0.165  0.960  0.063  1.0
  O  O20  1  0.165  0.460  0.437  1.0
  O  O21  1  0.835  0.540  0.563  1.0
  F  F22  1  0.356  0.507  0.858  1.0
  F  F23  1  0.644  0.493  0.142  1.0
  F  F24  1  0.644  0.993  0.358  1.0
  F  F25  1  0.356  0.007  0.642  1.0
  F  F26  1  0.693  0.873  0.618  1.0
  F  F27  1  0.307  0.127  0.382  1.0
  F  F28  1  0.307  0.627  0.118  1.0
  F  F29  1  0.693  0.373  0.882  1.0
  F  F30  1  0.840  0.660  0.949  1.0
  F  F31  1  0.160  0.340  0.051  1.0
  F  F32  1  0.160  0.840  0.449  1.0
  F  F33  1  0.840  0.160  0.551  1.0
  F  F34  1  0.849  0.622  0.766  1.0
  F  F35  1  0.151  0.378  0.234  1.0
  F  F36  1  0.151  0.878  0.266  1.0
  F  F37  1  0.849  0.122  0.734  1.0
[/CIF]
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