The material described by Na3FeBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(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(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.696
_cell_length_b   5.245
_cell_length_c   8.943
_cell_angle_alpha   89.058
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.013
_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  0.750  0.243  0.925  1.0
  Na  Na1  1  0.998  0.750  0.748  1.0
  Na  Na2  1  0.502  0.750  0.748  1.0
  Na  Na3  1  0.498  0.250  0.252  1.0
  Na  Na4  1  0.002  0.250  0.252  1.0
  Na  Na5  1  0.250  0.757  0.075  1.0
  Fe  Fe6  1  0.250  0.222  0.662  1.0
  Fe  Fe7  1  0.750  0.778  0.338  1.0
  B  B8  1  0.250  0.263  0.935  1.0
  B  B9  1  0.750  0.737  0.065  1.0
  P  P10  1  0.750  0.289  0.577  1.0
  P  P11  1  0.250  0.711  0.423  1.0
  O  O12  1  0.750  0.706  0.916  1.0
  O  O13  1  0.250  0.027  0.863  1.0
  O  O14  1  0.250  0.467  0.829  1.0
  O  O15  1  0.936  0.223  0.674  1.0
  O  O16  1  0.564  0.223  0.674  1.0
  O  O17  1  0.750  0.582  0.539  1.0
  O  O18  1  0.250  0.862  0.570  1.0
  O  O19  1  0.750  0.138  0.430  1.0
  O  O20  1  0.250  0.418  0.461  1.0
  O  O21  1  0.436  0.777  0.326  1.0
  O  O22  1  0.064  0.777  0.326  1.0
  O  O23  1  0.750  0.533  0.171  1.0
  O  O24  1  0.750  0.973  0.137  1.0
  O  O25  1  0.250  0.294  0.084  1.0
[/CIF]
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The material described by Na3FeBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(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(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.696
_cell_length_b   5.245
_cell_length_c   8.943
_cell_angle_alpha   89.058
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.013
_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  0.750  0.243  0.925  1.0
  Na  Na1  1  0.998  0.750  0.748  1.0
  Na  Na2  1  0.502  0.750  0.748  1.0
  Na  Na3  1  0.498  0.250  0.252  1.0
  Na  Na4  1  0.002  0.250  0.252  1.0
  Na  Na5  1  0.250  0.757  0.075  1.0
  Fe  Fe6  1  0.250  0.222  0.662  1.0
  Fe  Fe7  1  0.750  0.778  0.338  1.0
  B  B8  1  0.250  0.263  0.935  1.0
  B  B9  1  0.750  0.737  0.065  1.0
  P  P10  1  0.750  0.289  0.577  1.0
  P  P11  1  0.250  0.711  0.423  1.0
  O  O12  1  0.750  0.706  0.916  1.0
  O  O13  1  0.250  0.027  0.863  1.0
  O  O14  1  0.250  0.467  0.829  1.0
  O  O15  1  0.936  0.223  0.674  1.0
  O  O16  1  0.564  0.223  0.674  1.0
  O  O17  1  0.750  0.582  0.539  1.0
  O  O18  1  0.250  0.862  0.570  1.0
  O  O19  1  0.750  0.138  0.430  1.0
  O  O20  1  0.250  0.418  0.461  1.0
  O  O21  1  0.436  0.777  0.326  1.0
  O  O22  1  0.064  0.777  0.326  1.0
  O  O23  1  0.750  0.533  0.171  1.0
  O  O24  1  0.750  0.973  0.137  1.0
  O  O25  1  0.250  0.294  0.084  1.0
[/CIF]
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