The structure described by NaTiCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Ti(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 TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaTiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   5.496
_cell_length_c   9.134
_cell_angle_alpha   86.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.666
_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
  Na  Na0  1  0.506  0.770  0.787  1.0
  Na  Na1  1  0.006  0.230  0.213  1.0
  Ti  Ti2  1  0.234  0.212  0.658  1.0
  Ti  Ti3  1  0.734  0.788  0.342  1.0
  P  P4  1  0.742  0.267  0.555  1.0
  P  P5  1  0.242  0.733  0.445  1.0
  C  C6  1  0.262  0.279  0.920  1.0
  C  C7  1  0.762  0.721  0.080  1.0
  O  O8  1  0.754  0.685  0.949  1.0
  O  O9  1  0.256  0.062  0.861  1.0
  O  O10  1  0.270  0.453  0.811  1.0
  O  O11  1  0.936  0.214  0.653  1.0
  O  O12  1  0.550  0.197  0.648  1.0
  O  O13  1  0.255  0.884  0.583  1.0
  O  O14  1  0.738  0.542  0.504  1.0
  O  O15  1  0.238  0.458  0.496  1.0
  O  O16  1  0.755  0.116  0.417  1.0
  O  O17  1  0.050  0.803  0.352  1.0
  O  O18  1  0.436  0.786  0.347  1.0
  O  O19  1  0.770  0.547  0.189  1.0
  O  O20  1  0.756  0.938  0.139  1.0
  O  O21  1  0.254  0.315  0.051  1.0
[/CIF]
.
The structure described by NaTiCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Ti(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 TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NaTiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.419
_cell_length_b   5.496
_cell_length_c   9.134
_cell_angle_alpha   86.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.666
_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
  Na  Na0  1  0.506  0.770  0.787  1.0
  Na  Na1  1  0.006  0.230  0.213  1.0
  Ti  Ti2  1  0.234  0.212  0.658  1.0
  Ti  Ti3  1  0.734  0.788  0.342  1.0
  P  P4  1  0.742  0.267  0.555  1.0
  P  P5  1  0.242  0.733  0.445  1.0
  C  C6  1  0.262  0.279  0.920  1.0
  C  C7  1  0.762  0.721  0.080  1.0
  O  O8  1  0.754  0.685  0.949  1.0
  O  O9  1  0.256  0.062  0.861  1.0
  O  O10  1  0.270  0.453  0.811  1.0
  O  O11  1  0.936  0.214  0.653  1.0
  O  O12  1  0.550  0.197  0.648  1.0
  O  O13  1  0.255  0.884  0.583  1.0
  O  O14  1  0.738  0.542  0.504  1.0
  O  O15  1  0.238  0.458  0.496  1.0
  O  O16  1  0.755  0.116  0.417  1.0
  O  O17  1  0.050  0.803  0.352  1.0
  O  O18  1  0.436  0.786  0.347  1.0
  O  O19  1  0.770  0.547  0.189  1.0
  O  O20  1  0.756  0.938  0.139  1.0
  O  O21  1  0.254  0.315  0.051  1.0
[/CIF]
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