The material described by TlBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. Tl(1) is bonded in a 2-coordinate geometry to one O(1) and one O(4) atom. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Be(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Be(1), one Tl(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Be(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Be(1), one Tl(1), and one As(1) atom. is represented by the CIF card [CIF]
data_BeTlAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   8.372
_cell_length_c   9.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.608
_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
  Be  Be0  1  0.968  0.125  0.143  1.0
  Be  Be1  1  0.468  0.875  0.857  1.0
  Be  Be2  1  0.468  0.625  0.357  1.0
  Be  Be3  1  0.968  0.375  0.643  1.0
  Tl  Tl4  1  0.978  0.857  0.453  1.0
  Tl  Tl5  1  0.478  0.143  0.547  1.0
  Tl  Tl6  1  0.478  0.357  0.047  1.0
  Tl  Tl7  1  0.978  0.643  0.953  1.0
  As  As8  1  0.468  0.925  0.167  1.0
  As  As9  1  0.968  0.075  0.833  1.0
  As  As10  1  0.968  0.425  0.333  1.0
  As  As11  1  0.468  0.575  0.667  1.0
  O  O12  1  0.567  0.798  0.292  1.0
  O  O13  1  0.067  0.202  0.708  1.0
  O  O14  1  0.067  0.298  0.208  1.0
  O  O15  1  0.567  0.702  0.792  1.0
  O  O16  1  0.138  0.971  0.194  1.0
  O  O17  1  0.638  0.029  0.806  1.0
  O  O18  1  0.638  0.471  0.306  1.0
  O  O19  1  0.138  0.529  0.694  1.0
  O  O20  1  0.519  0.830  0.017  1.0
  O  O21  1  0.019  0.170  0.983  1.0
  O  O22  1  0.019  0.330  0.483  1.0
  O  O23  1  0.519  0.670  0.517  1.0
  O  O24  1  0.653  0.098  0.179  1.0
  O  O25  1  0.153  0.902  0.821  1.0
  O  O26  1  0.153  0.598  0.321  1.0
  O  O27  1  0.653  0.402  0.679  1.0
[/CIF]
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The material described by TlBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. Tl(1) is bonded in a 2-coordinate geometry to one O(1) and one O(4) atom. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Be(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Be(1), one Tl(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Be(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Be(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Be(1), one Tl(1), and one As(1) atom. is represented by the CIF card [CIF]
data_BeTlAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   8.372
_cell_length_c   9.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.608
_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
  Be  Be0  1  0.968  0.125  0.143  1.0
  Be  Be1  1  0.468  0.875  0.857  1.0
  Be  Be2  1  0.468  0.625  0.357  1.0
  Be  Be3  1  0.968  0.375  0.643  1.0
  Tl  Tl4  1  0.978  0.857  0.453  1.0
  Tl  Tl5  1  0.478  0.143  0.547  1.0
  Tl  Tl6  1  0.478  0.357  0.047  1.0
  Tl  Tl7  1  0.978  0.643  0.953  1.0
  As  As8  1  0.468  0.925  0.167  1.0
  As  As9  1  0.968  0.075  0.833  1.0
  As  As10  1  0.968  0.425  0.333  1.0
  As  As11  1  0.468  0.575  0.667  1.0
  O  O12  1  0.567  0.798  0.292  1.0
  O  O13  1  0.067  0.202  0.708  1.0
  O  O14  1  0.067  0.298  0.208  1.0
  O  O15  1  0.567  0.702  0.792  1.0
  O  O16  1  0.138  0.971  0.194  1.0
  O  O17  1  0.638  0.029  0.806  1.0
  O  O18  1  0.638  0.471  0.306  1.0
  O  O19  1  0.138  0.529  0.694  1.0
  O  O20  1  0.519  0.830  0.017  1.0
  O  O21  1  0.019  0.170  0.983  1.0
  O  O22  1  0.019  0.330  0.483  1.0
  O  O23  1  0.519  0.670  0.517  1.0
  O  O24  1  0.653  0.098  0.179  1.0
  O  O25  1  0.153  0.902  0.821  1.0
  O  O26  1  0.153  0.598  0.321  1.0
  O  O27  1  0.653  0.402  0.679  1.0
[/CIF]
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