The structure described by LaMoO4Br crystallizes in the monoclinic Pc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(3), two equivalent O(4), one Br(2), and two equivalent Br(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(7), two equivalent O(8), one Br(1), and two equivalent Br(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(5), one O(7), one O(8), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one La(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(2) and two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent La(2) and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one La(2) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent La(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   8.085
_cell_length_c   9.841
_cell_angle_alpha   89.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.851
_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
  La  La0  1  0.954  0.377  0.213  1.0
  La  La1  1  0.046  0.877  0.213  1.0
  La  La2  1  0.547  0.626  0.776  1.0
  La  La3  1  0.453  0.126  0.776  1.0
  Mo  Mo4  1  0.493  0.661  0.355  1.0
  Mo  Mo5  1  0.507  0.161  0.355  1.0
  Mo  Mo6  1  0.997  0.412  0.635  1.0
  Mo  Mo7  1  0.003  0.912  0.635  1.0
  Br  Br8  1  0.999  0.624  0.967  1.0
  Br  Br9  1  0.001  0.124  0.967  1.0
  Br  Br10  1  0.502  0.374  0.022  1.0
  Br  Br11  1  0.498  0.874  0.022  1.0
  O  O12  1  0.492  0.620  0.529  1.0
  O  O13  1  0.508  0.120  0.529  1.0
  O  O14  1  0.563  0.375  0.344  1.0
  O  O15  1  0.437  0.875  0.344  1.0
  O  O16  1  0.768  0.648  0.271  1.0
  O  O17  1  0.232  0.148  0.271  1.0
  O  O18  1  0.761  0.097  0.267  1.0
  O  O19  1  0.239  0.597  0.267  1.0
  O  O20  1  0.013  0.372  0.461  1.0
  O  O21  1  0.987  0.872  0.461  1.0
  O  O22  1  0.938  0.625  0.646  1.0
  O  O23  1  0.062  0.125  0.646  1.0
  O  O24  1  0.739  0.346  0.718  1.0
  O  O25  1  0.261  0.846  0.718  1.0
  O  O26  1  0.732  0.898  0.721  1.0
  O  O27  1  0.268  0.398  0.721  1.0
[/CIF]
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The structure described by LaMoO4Br crystallizes in the monoclinic Pc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(3), two equivalent O(4), one Br(2), and two equivalent Br(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(7), two equivalent O(8), one Br(1), and two equivalent Br(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(5), one O(7), one O(8), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one La(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(2) and two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent La(2) and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one La(2) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent La(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   8.085
_cell_length_c   9.841
_cell_angle_alpha   89.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.851
_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
  La  La0  1  0.954  0.377  0.213  1.0
  La  La1  1  0.046  0.877  0.213  1.0
  La  La2  1  0.547  0.626  0.776  1.0
  La  La3  1  0.453  0.126  0.776  1.0
  Mo  Mo4  1  0.493  0.661  0.355  1.0
  Mo  Mo5  1  0.507  0.161  0.355  1.0
  Mo  Mo6  1  0.997  0.412  0.635  1.0
  Mo  Mo7  1  0.003  0.912  0.635  1.0
  Br  Br8  1  0.999  0.624  0.967  1.0
  Br  Br9  1  0.001  0.124  0.967  1.0
  Br  Br10  1  0.502  0.374  0.022  1.0
  Br  Br11  1  0.498  0.874  0.022  1.0
  O  O12  1  0.492  0.620  0.529  1.0
  O  O13  1  0.508  0.120  0.529  1.0
  O  O14  1  0.563  0.375  0.344  1.0
  O  O15  1  0.437  0.875  0.344  1.0
  O  O16  1  0.768  0.648  0.271  1.0
  O  O17  1  0.232  0.148  0.271  1.0
  O  O18  1  0.761  0.097  0.267  1.0
  O  O19  1  0.239  0.597  0.267  1.0
  O  O20  1  0.013  0.372  0.461  1.0
  O  O21  1  0.987  0.872  0.461  1.0
  O  O22  1  0.938  0.625  0.646  1.0
  O  O23  1  0.062  0.125  0.646  1.0
  O  O24  1  0.739  0.346  0.718  1.0
  O  O25  1  0.261  0.846  0.718  1.0
  O  O26  1  0.732  0.898  0.721  1.0
  O  O27  1  0.268  0.398  0.721  1.0
[/CIF]
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