The material structure described by BaMo(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(4), and six equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.974
_cell_length_b   5.002
_cell_length_c   7.978
_cell_angle_alpha   86.299
_cell_angle_beta   86.815
_cell_angle_gamma   64.648
_symmetry_Int_Tables_number   1
_cell_volume   178.953
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.364  0.368  0.288  1.0
  P  P3  1  0.636  0.632  0.712  1.0
  O  O4  1  0.757  0.293  0.690  1.0
  O  O5  1  0.693  0.687  0.889  1.0
  O  O6  1  0.243  0.707  0.310  1.0
  O  O7  1  0.225  0.241  0.432  1.0
  O  O8  1  0.775  0.759  0.568  1.0
  O  O9  1  0.710  0.220  0.312  1.0
  O  O10  1  0.307  0.313  0.111  1.0
  O  O11  1  0.290  0.780  0.688  1.0
[/CIF]
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The material structure described by BaMo(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(4), and six equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.974
_cell_length_b   5.002
_cell_length_c   7.978
_cell_angle_alpha   86.299
_cell_angle_beta   86.815
_cell_angle_gamma   64.648
_symmetry_Int_Tables_number   1
_cell_volume   178.953
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.364  0.368  0.288  1.0
  P  P3  1  0.636  0.632  0.712  1.0
  O  O4  1  0.757  0.293  0.690  1.0
  O  O5  1  0.693  0.687  0.889  1.0
  O  O6  1  0.243  0.707  0.310  1.0
  O  O7  1  0.225  0.241  0.432  1.0
  O  O8  1  0.775  0.759  0.568  1.0
  O  O9  1  0.710  0.220  0.312  1.0
  O  O10  1  0.307  0.313  0.111  1.0
  O  O11  1  0.290  0.780  0.688  1.0
[/CIF]
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