The material described by CsMo2P3O13 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second P site, P(2) is bonded to two equivalent O(6) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one P(2) atom. is represented by the CIF card [CIF]
data_CsMo2P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.632
_cell_length_b   7.840
_cell_length_c   9.167
_cell_angle_alpha   79.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   609.407
_cell_formula_units_Z   2
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  0.771  0.500  0.750  1.0
  Cs  Cs1  1  0.229  0.500  0.250  1.0
  Mo  Mo2  1  0.765  0.791  0.068  1.0
  Mo  Mo3  1  0.765  0.209  0.432  1.0
  Mo  Mo4  1  0.235  0.791  0.568  1.0
  Mo  Mo5  1  0.235  0.209  0.932  1.0
  P  P6  1  0.440  0.852  0.862  1.0
  P  P7  1  0.560  0.852  0.362  1.0
  P  P8  1  0.045  0.000  0.250  1.0
  P  P9  1  0.955  0.000  0.750  1.0
  P  P10  1  0.440  0.148  0.638  1.0
  P  P11  1  0.560  0.148  0.138  1.0
  O  O12  1  0.535  0.000  0.750  1.0
  O  O13  1  0.166  0.417  0.919  1.0
  O  O14  1  0.328  0.054  0.551  1.0
  O  O15  1  0.672  0.946  0.449  1.0
  O  O16  1  0.359  0.740  0.765  1.0
  O  O17  1  0.641  0.740  0.265  1.0
  O  O18  1  0.561  0.258  0.541  1.0
  O  O19  1  0.947  0.117  0.331  1.0
  O  O20  1  0.166  0.583  0.581  1.0
  O  O21  1  0.834  0.583  0.081  1.0
  O  O22  1  0.851  0.122  0.640  1.0
  O  O23  1  0.947  0.883  0.169  1.0
  O  O24  1  0.851  0.878  0.860  1.0
  O  O25  1  0.149  0.878  0.360  1.0
  O  O26  1  0.053  0.883  0.669  1.0
  O  O27  1  0.672  0.054  0.051  1.0
  O  O28  1  0.561  0.742  0.959  1.0
  O  O29  1  0.149  0.122  0.140  1.0
  O  O30  1  0.834  0.417  0.419  1.0
  O  O31  1  0.465  0.000  0.250  1.0
  O  O32  1  0.328  0.946  0.949  1.0
  O  O33  1  0.439  0.742  0.459  1.0
  O  O34  1  0.359  0.260  0.735  1.0
  O  O35  1  0.439  0.258  0.041  1.0
  O  O36  1  0.641  0.260  0.235  1.0
  O  O37  1  0.053  0.117  0.831  1.0
[/CIF]
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The material described by CsMo2P3O13 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second P site, P(2) is bonded to two equivalent O(6) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one P(2) atom. is represented by the CIF card [CIF]
data_CsMo2P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.632
_cell_length_b   7.840
_cell_length_c   9.167
_cell_angle_alpha   79.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   609.407
_cell_formula_units_Z   2
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  0.771  0.500  0.750  1.0
  Cs  Cs1  1  0.229  0.500  0.250  1.0
  Mo  Mo2  1  0.765  0.791  0.068  1.0
  Mo  Mo3  1  0.765  0.209  0.432  1.0
  Mo  Mo4  1  0.235  0.791  0.568  1.0
  Mo  Mo5  1  0.235  0.209  0.932  1.0
  P  P6  1  0.440  0.852  0.862  1.0
  P  P7  1  0.560  0.852  0.362  1.0
  P  P8  1  0.045  0.000  0.250  1.0
  P  P9  1  0.955  0.000  0.750  1.0
  P  P10  1  0.440  0.148  0.638  1.0
  P  P11  1  0.560  0.148  0.138  1.0
  O  O12  1  0.535  0.000  0.750  1.0
  O  O13  1  0.166  0.417  0.919  1.0
  O  O14  1  0.328  0.054  0.551  1.0
  O  O15  1  0.672  0.946  0.449  1.0
  O  O16  1  0.359  0.740  0.765  1.0
  O  O17  1  0.641  0.740  0.265  1.0
  O  O18  1  0.561  0.258  0.541  1.0
  O  O19  1  0.947  0.117  0.331  1.0
  O  O20  1  0.166  0.583  0.581  1.0
  O  O21  1  0.834  0.583  0.081  1.0
  O  O22  1  0.851  0.122  0.640  1.0
  O  O23  1  0.947  0.883  0.169  1.0
  O  O24  1  0.851  0.878  0.860  1.0
  O  O25  1  0.149  0.878  0.360  1.0
  O  O26  1  0.053  0.883  0.669  1.0
  O  O27  1  0.672  0.054  0.051  1.0
  O  O28  1  0.561  0.742  0.959  1.0
  O  O29  1  0.149  0.122  0.140  1.0
  O  O30  1  0.834  0.417  0.419  1.0
  O  O31  1  0.465  0.000  0.250  1.0
  O  O32  1  0.328  0.946  0.949  1.0
  O  O33  1  0.439  0.742  0.459  1.0
  O  O34  1  0.359  0.260  0.735  1.0
  O  O35  1  0.439  0.258  0.041  1.0
  O  O36  1  0.641  0.260  0.235  1.0
  O  O37  1  0.053  0.117  0.831  1.0
[/CIF]
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