The crystal structure described by CaNb2(PO5)2 crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Nb(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Nb(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CaNb2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.011
_cell_length_b   6.530
_cell_length_c   6.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.303
_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
  Ca  Ca0  1  0.000  0.250  0.750  1.0
  Nb  Nb1  1  0.264  0.750  0.750  1.0
  Nb  Nb2  1  0.736  0.250  0.250  1.0
  P  P3  1  0.500  0.750  0.250  1.0
  P  P4  1  0.500  0.250  0.750  1.0
  O  O5  1  0.647  0.556  0.250  1.0
  O  O6  1  0.647  0.944  0.250  1.0
  O  O7  1  0.030  0.250  0.250  1.0
  O  O8  1  0.970  0.750  0.750  1.0
  O  O9  1  0.664  0.250  0.931  1.0
  O  O10  1  0.664  0.250  0.569  1.0
  O  O11  1  0.353  0.750  0.444  1.0
  O  O12  1  0.336  0.069  0.750  1.0
  O  O13  1  0.336  0.431  0.750  1.0
  O  O14  1  0.353  0.750  0.056  1.0
[/CIF]
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The crystal structure described by CaNb2(PO5)2 crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Nb(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Nb(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CaNb2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.011
_cell_length_b   6.530
_cell_length_c   6.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.303
_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
  Ca  Ca0  1  0.000  0.250  0.750  1.0
  Nb  Nb1  1  0.264  0.750  0.750  1.0
  Nb  Nb2  1  0.736  0.250  0.250  1.0
  P  P3  1  0.500  0.750  0.250  1.0
  P  P4  1  0.500  0.250  0.750  1.0
  O  O5  1  0.647  0.556  0.250  1.0
  O  O6  1  0.647  0.944  0.250  1.0
  O  O7  1  0.030  0.250  0.250  1.0
  O  O8  1  0.970  0.750  0.750  1.0
  O  O9  1  0.664  0.250  0.931  1.0
  O  O10  1  0.664  0.250  0.569  1.0
  O  O11  1  0.353  0.750  0.444  1.0
  O  O12  1  0.336  0.069  0.750  1.0
  O  O13  1  0.336  0.431  0.750  1.0
  O  O14  1  0.353  0.750  0.056  1.0
[/CIF]
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