The material structure described by SmMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one Br(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sm(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Sm(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Sm(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(1), one Sm(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Sm(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Sm(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one Sm(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.003
_cell_length_b   7.432
_cell_length_c   11.245
_cell_angle_alpha   106.206
_cell_angle_beta   106.949
_cell_angle_gamma   92.340
_symmetry_Int_Tables_number   1
_cell_volume   532.873
_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
  Sm  Sm0  1  0.643  0.125  0.730  1.0
  Sm  Sm1  1  0.357  0.875  0.270  1.0
  Sm  Sm2  1  0.395  0.647  0.769  1.0
  Sm  Sm3  1  0.605  0.353  0.231  1.0
  Mo  Mo4  1  0.734  0.816  0.134  1.0
  Mo  Mo5  1  0.266  0.184  0.866  1.0
  Mo  Mo6  1  0.775  0.592  0.631  1.0
  Mo  Mo7  1  0.225  0.408  0.369  1.0
  Br  Br8  1  0.258  0.976  0.518  1.0
  Br  Br9  1  0.742  0.024  0.482  1.0
  Br  Br10  1  0.196  0.715  0.981  1.0
  Br  Br11  1  0.804  0.285  0.019  1.0
  O  O12  1  0.674  0.730  0.961  1.0
  O  O13  1  0.326  0.270  0.039  1.0
  O  O14  1  0.999  0.866  0.207  1.0
  O  O15  1  0.001  0.134  0.793  1.0
  O  O16  1  0.625  0.657  0.201  1.0
  O  O17  1  0.375  0.343  0.799  1.0
  O  O18  1  0.392  0.979  0.820  1.0
  O  O19  1  0.608  0.021  0.180  1.0
  O  O20  1  0.040  0.639  0.677  1.0
  O  O21  1  0.960  0.361  0.323  1.0
  O  O22  1  0.698  0.425  0.703  1.0
  O  O23  1  0.302  0.575  0.297  1.0
  O  O24  1  0.679  0.507  0.457  1.0
  O  O25  1  0.321  0.493  0.543  1.0
  O  O26  1  0.660  0.797  0.699  1.0
  O  O27  1  0.340  0.203  0.301  1.0
[/CIF]
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The material structure described by SmMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one Br(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sm(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Sm(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Sm(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(1), one Sm(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Sm(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Sm(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one Sm(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.003
_cell_length_b   7.432
_cell_length_c   11.245
_cell_angle_alpha   106.206
_cell_angle_beta   106.949
_cell_angle_gamma   92.340
_symmetry_Int_Tables_number   1
_cell_volume   532.873
_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
  Sm  Sm0  1  0.643  0.125  0.730  1.0
  Sm  Sm1  1  0.357  0.875  0.270  1.0
  Sm  Sm2  1  0.395  0.647  0.769  1.0
  Sm  Sm3  1  0.605  0.353  0.231  1.0
  Mo  Mo4  1  0.734  0.816  0.134  1.0
  Mo  Mo5  1  0.266  0.184  0.866  1.0
  Mo  Mo6  1  0.775  0.592  0.631  1.0
  Mo  Mo7  1  0.225  0.408  0.369  1.0
  Br  Br8  1  0.258  0.976  0.518  1.0
  Br  Br9  1  0.742  0.024  0.482  1.0
  Br  Br10  1  0.196  0.715  0.981  1.0
  Br  Br11  1  0.804  0.285  0.019  1.0
  O  O12  1  0.674  0.730  0.961  1.0
  O  O13  1  0.326  0.270  0.039  1.0
  O  O14  1  0.999  0.866  0.207  1.0
  O  O15  1  0.001  0.134  0.793  1.0
  O  O16  1  0.625  0.657  0.201  1.0
  O  O17  1  0.375  0.343  0.799  1.0
  O  O18  1  0.392  0.979  0.820  1.0
  O  O19  1  0.608  0.021  0.180  1.0
  O  O20  1  0.040  0.639  0.677  1.0
  O  O21  1  0.960  0.361  0.323  1.0
  O  O22  1  0.698  0.425  0.703  1.0
  O  O23  1  0.302  0.575  0.297  1.0
  O  O24  1  0.679  0.507  0.457  1.0
  O  O25  1  0.321  0.493  0.543  1.0
  O  O26  1  0.660  0.797  0.699  1.0
  O  O27  1  0.340  0.203  0.301  1.0
[/CIF]
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