The material structure described by CsMoO2PO4 crystallizes in the orthorhombic Fddd space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. is represented by the CIF card [CIF]
data_CsMoPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.573
_cell_length_b   8.573
_cell_length_c   9.910
_cell_angle_alpha   111.653
_cell_angle_beta   111.653
_cell_angle_gamma   98.452
_symmetry_Int_Tables_number   1
_cell_volume   594.492
_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
  Cs  Cs0  1  0.068  0.318  0.250  1.0
  Cs  Cs1  1  0.682  0.932  0.250  1.0
  Cs  Cs2  1  0.932  0.682  0.750  1.0
  Cs  Cs3  1  0.318  0.068  0.750  1.0
  Mo  Mo4  1  0.591  0.409  0.250  1.0
  Mo  Mo5  1  0.159  0.841  0.250  1.0
  Mo  Mo6  1  0.841  0.159  0.750  1.0
  Mo  Mo7  1  0.409  0.591  0.750  1.0
  P  P8  1  0.505  0.755  0.510  1.0
  P  P9  1  0.245  0.495  0.990  1.0
  P  P10  1  0.495  0.245  0.490  1.0
  P  P11  1  0.755  0.505  0.010  1.0
  O  O12  1  0.598  0.677  0.408  1.0
  O  O13  1  0.269  0.690  0.092  1.0
  O  O14  1  0.323  0.402  0.092  1.0
  O  O15  1  0.310  0.731  0.408  1.0
  O  O16  1  0.402  0.323  0.592  1.0
  O  O17  1  0.731  0.310  0.908  1.0
  O  O18  1  0.677  0.598  0.908  1.0
  O  O19  1  0.690  0.269  0.592  1.0
  O  O20  1  0.667  0.520  0.126  1.0
  O  O21  1  0.394  0.041  0.374  1.0
  O  O22  1  0.480  0.333  0.374  1.0
  O  O23  1  0.959  0.606  0.126  1.0
  O  O24  1  0.920  0.066  0.611  1.0
  O  O25  1  0.455  0.809  0.889  1.0
  O  O26  1  0.934  0.080  0.889  1.0
  O  O27  1  0.191  0.545  0.611  1.0
  O  O28  1  0.080  0.934  0.389  1.0
  O  O29  1  0.545  0.191  0.111  1.0
  O  O30  1  0.333  0.480  0.874  1.0
  O  O31  1  0.809  0.455  0.389  1.0
  O  O32  1  0.041  0.394  0.874  1.0
  O  O33  1  0.520  0.667  0.626  1.0
  O  O34  1  0.606  0.959  0.626  1.0
  O  O35  1  0.066  0.920  0.111  1.0
[/CIF]
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The material structure described by CsMoO2PO4 crystallizes in the orthorhombic Fddd space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. is represented by the CIF card [CIF]
data_CsMoPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.573
_cell_length_b   8.573
_cell_length_c   9.910
_cell_angle_alpha   111.653
_cell_angle_beta   111.653
_cell_angle_gamma   98.452
_symmetry_Int_Tables_number   1
_cell_volume   594.492
_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
  Cs  Cs0  1  0.068  0.318  0.250  1.0
  Cs  Cs1  1  0.682  0.932  0.250  1.0
  Cs  Cs2  1  0.932  0.682  0.750  1.0
  Cs  Cs3  1  0.318  0.068  0.750  1.0
  Mo  Mo4  1  0.591  0.409  0.250  1.0
  Mo  Mo5  1  0.159  0.841  0.250  1.0
  Mo  Mo6  1  0.841  0.159  0.750  1.0
  Mo  Mo7  1  0.409  0.591  0.750  1.0
  P  P8  1  0.505  0.755  0.510  1.0
  P  P9  1  0.245  0.495  0.990  1.0
  P  P10  1  0.495  0.245  0.490  1.0
  P  P11  1  0.755  0.505  0.010  1.0
  O  O12  1  0.598  0.677  0.408  1.0
  O  O13  1  0.269  0.690  0.092  1.0
  O  O14  1  0.323  0.402  0.092  1.0
  O  O15  1  0.310  0.731  0.408  1.0
  O  O16  1  0.402  0.323  0.592  1.0
  O  O17  1  0.731  0.310  0.908  1.0
  O  O18  1  0.677  0.598  0.908  1.0
  O  O19  1  0.690  0.269  0.592  1.0
  O  O20  1  0.667  0.520  0.126  1.0
  O  O21  1  0.394  0.041  0.374  1.0
  O  O22  1  0.480  0.333  0.374  1.0
  O  O23  1  0.959  0.606  0.126  1.0
  O  O24  1  0.920  0.066  0.611  1.0
  O  O25  1  0.455  0.809  0.889  1.0
  O  O26  1  0.934  0.080  0.889  1.0
  O  O27  1  0.191  0.545  0.611  1.0
  O  O28  1  0.080  0.934  0.389  1.0
  O  O29  1  0.545  0.191  0.111  1.0
  O  O30  1  0.333  0.480  0.874  1.0
  O  O31  1  0.809  0.455  0.389  1.0
  O  O32  1  0.041  0.394  0.874  1.0
  O  O33  1  0.520  0.667  0.626  1.0
  O  O34  1  0.606  0.959  0.626  1.0
  O  O35  1  0.066  0.920  0.111  1.0
[/CIF]
.