The material described by Ca2Nb2MoO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 4-coordinate geometry to three equivalent O(4) and four equivalent O(3) atoms. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. is represented by the CIF card [CIF]
data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.084
_cell_length_b   10.084
_cell_length_c   5.608
_cell_angle_alpha   87.732
_cell_angle_beta   87.732
_cell_angle_gamma   36.631
_symmetry_Int_Tables_number   1
_cell_volume   339.958
_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
  Ca  Ca0  1  0.887  0.528  0.760  1.0
  Ca  Ca1  1  0.472  0.113  0.740  1.0
  Ca  Ca2  1  0.113  0.472  0.240  1.0
  Ca  Ca3  1  0.528  0.887  0.260  1.0
  Nb  Nb4  1  0.031  0.743  0.762  1.0
  Nb  Nb5  1  0.257  0.969  0.738  1.0
  Nb  Nb6  1  0.969  0.257  0.238  1.0
  Nb  Nb7  1  0.743  0.031  0.262  1.0
  Mo  Mo8  1  0.634  0.366  0.750  1.0
  Mo  Mo9  1  0.366  0.634  0.250  1.0
  O  O10  1  0.060  0.803  0.095  1.0
  O  O11  1  0.197  0.940  0.405  1.0
  O  O12  1  0.940  0.197  0.905  1.0
  O  O13  1  0.803  0.060  0.595  1.0
  O  O14  1  0.310  0.577  0.595  1.0
  O  O15  1  0.423  0.690  0.905  1.0
  O  O16  1  0.690  0.423  0.405  1.0
  O  O17  1  0.577  0.310  0.095  1.0
  O  O18  1  0.881  0.761  0.492  1.0
  O  O19  1  0.239  0.119  0.008  1.0
  O  O20  1  0.463  0.163  0.342  1.0
  O  O21  1  0.837  0.537  0.158  1.0
  O  O22  1  0.537  0.837  0.658  1.0
  O  O23  1  0.163  0.463  0.842  1.0
  O  O24  1  0.761  0.881  0.992  1.0
  O  O25  1  0.119  0.239  0.508  1.0
[/CIF]
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The material described by Ca2Nb2MoO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 4-coordinate geometry to three equivalent O(4) and four equivalent O(3) atoms. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. is represented by the CIF card [CIF]
data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.084
_cell_length_b   10.084
_cell_length_c   5.608
_cell_angle_alpha   87.732
_cell_angle_beta   87.732
_cell_angle_gamma   36.631
_symmetry_Int_Tables_number   1
_cell_volume   339.958
_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
  Ca  Ca0  1  0.887  0.528  0.760  1.0
  Ca  Ca1  1  0.472  0.113  0.740  1.0
  Ca  Ca2  1  0.113  0.472  0.240  1.0
  Ca  Ca3  1  0.528  0.887  0.260  1.0
  Nb  Nb4  1  0.031  0.743  0.762  1.0
  Nb  Nb5  1  0.257  0.969  0.738  1.0
  Nb  Nb6  1  0.969  0.257  0.238  1.0
  Nb  Nb7  1  0.743  0.031  0.262  1.0
  Mo  Mo8  1  0.634  0.366  0.750  1.0
  Mo  Mo9  1  0.366  0.634  0.250  1.0
  O  O10  1  0.060  0.803  0.095  1.0
  O  O11  1  0.197  0.940  0.405  1.0
  O  O12  1  0.940  0.197  0.905  1.0
  O  O13  1  0.803  0.060  0.595  1.0
  O  O14  1  0.310  0.577  0.595  1.0
  O  O15  1  0.423  0.690  0.905  1.0
  O  O16  1  0.690  0.423  0.405  1.0
  O  O17  1  0.577  0.310  0.095  1.0
  O  O18  1  0.881  0.761  0.492  1.0
  O  O19  1  0.239  0.119  0.008  1.0
  O  O20  1  0.463  0.163  0.342  1.0
  O  O21  1  0.837  0.537  0.158  1.0
  O  O22  1  0.537  0.837  0.658  1.0
  O  O23  1  0.163  0.463  0.842  1.0
  O  O24  1  0.761  0.881  0.992  1.0
  O  O25  1  0.119  0.239  0.508  1.0
[/CIF]
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