The material structure described by NaTiAsO5 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one As(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 As(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Ti(1), and one As(1) atom to form distorted edge-sharing ONa2TiAs tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ti(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_NaTiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.910
_cell_length_b   6.839
_cell_length_c   7.308
_cell_angle_alpha   65.041
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.668
_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
  Na  Na0  1  0.425  0.249  0.762  1.0
  Na  Na1  1  0.925  0.751  0.738  1.0
  Na  Na2  1  0.575  0.751  0.238  1.0
  Na  Na3  1  0.075  0.249  0.262  1.0
  Ti  Ti4  1  0.243  0.749  0.980  1.0
  Ti  Ti5  1  0.743  0.251  0.520  1.0
  Ti  Ti6  1  0.757  0.251  0.020  1.0
  Ti  Ti7  1  0.257  0.749  0.480  1.0
  As  As8  1  0.067  0.250  0.751  1.0
  As  As9  1  0.567  0.750  0.749  1.0
  As  As10  1  0.933  0.750  0.249  1.0
  As  As11  1  0.433  0.250  0.251  1.0
  O  O12  1  0.183  0.055  0.917  1.0
  O  O13  1  0.683  0.945  0.583  1.0
  O  O14  1  0.817  0.945  0.083  1.0
  O  O15  1  0.317  0.055  0.417  1.0
  O  O16  1  0.188  0.438  0.588  1.0
  O  O17  1  0.688  0.562  0.912  1.0
  O  O18  1  0.812  0.562  0.412  1.0
  O  O19  1  0.312  0.438  0.088  1.0
  O  O20  1  0.959  0.151  0.613  1.0
  O  O21  1  0.459  0.849  0.887  1.0
  O  O22  1  0.041  0.849  0.387  1.0
  O  O23  1  0.541  0.151  0.113  1.0
  O  O24  1  0.961  0.355  0.885  1.0
  O  O25  1  0.461  0.645  0.615  1.0
  O  O26  1  0.039  0.645  0.115  1.0
  O  O27  1  0.539  0.355  0.385  1.0
  O  O28  1  0.186  0.749  0.752  1.0
  O  O29  1  0.686  0.251  0.748  1.0
  O  O30  1  0.814  0.251  0.248  1.0
  O  O31  1  0.314  0.749  0.252  1.0
[/CIF]
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The material structure described by NaTiAsO5 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one As(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 As(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Ti(1), and one As(1) atom to form distorted edge-sharing ONa2TiAs tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ti(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_NaTiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.910
_cell_length_b   6.839
_cell_length_c   7.308
_cell_angle_alpha   65.041
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.668
_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
  Na  Na0  1  0.425  0.249  0.762  1.0
  Na  Na1  1  0.925  0.751  0.738  1.0
  Na  Na2  1  0.575  0.751  0.238  1.0
  Na  Na3  1  0.075  0.249  0.262  1.0
  Ti  Ti4  1  0.243  0.749  0.980  1.0
  Ti  Ti5  1  0.743  0.251  0.520  1.0
  Ti  Ti6  1  0.757  0.251  0.020  1.0
  Ti  Ti7  1  0.257  0.749  0.480  1.0
  As  As8  1  0.067  0.250  0.751  1.0
  As  As9  1  0.567  0.750  0.749  1.0
  As  As10  1  0.933  0.750  0.249  1.0
  As  As11  1  0.433  0.250  0.251  1.0
  O  O12  1  0.183  0.055  0.917  1.0
  O  O13  1  0.683  0.945  0.583  1.0
  O  O14  1  0.817  0.945  0.083  1.0
  O  O15  1  0.317  0.055  0.417  1.0
  O  O16  1  0.188  0.438  0.588  1.0
  O  O17  1  0.688  0.562  0.912  1.0
  O  O18  1  0.812  0.562  0.412  1.0
  O  O19  1  0.312  0.438  0.088  1.0
  O  O20  1  0.959  0.151  0.613  1.0
  O  O21  1  0.459  0.849  0.887  1.0
  O  O22  1  0.041  0.849  0.387  1.0
  O  O23  1  0.541  0.151  0.113  1.0
  O  O24  1  0.961  0.355  0.885  1.0
  O  O25  1  0.461  0.645  0.615  1.0
  O  O26  1  0.039  0.645  0.115  1.0
  O  O27  1  0.539  0.355  0.385  1.0
  O  O28  1  0.186  0.749  0.752  1.0
  O  O29  1  0.686  0.251  0.748  1.0
  O  O30  1  0.814  0.251  0.248  1.0
  O  O31  1  0.314  0.749  0.252  1.0
[/CIF]
.