The material described by Na2BBiAsO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Bi(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one B(1), and one Bi(1) atom to form distorted corner-sharing ONa2BiB trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Bi(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Bi(1), and one As(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Bi(1), and one As(1) atom to form distorted corner-sharing ONa2BiAs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2BiBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   5.533
_cell_length_c   9.661
_cell_angle_alpha   88.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.989
_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  0.500  0.239  0.793  1.0
  Na  Na1  1  1.000  0.239  0.793  1.0
  Na  Na2  1  0.500  0.761  0.207  1.0
  Na  Na3  1  0.000  0.761  0.207  1.0
  Bi  Bi4  1  0.750  0.788  0.638  1.0
  Bi  Bi5  1  0.250  0.212  0.362  1.0
  B  B6  1  0.750  0.740  0.917  1.0
  B  B7  1  0.250  0.260  0.083  1.0
  As  As8  1  0.250  0.729  0.598  1.0
  As  As9  1  0.750  0.271  0.402  1.0
  O  O10  1  0.250  0.292  0.943  1.0
  O  O11  1  0.750  0.960  0.847  1.0
  O  O12  1  0.750  0.530  0.840  1.0
  O  O13  1  0.061  0.855  0.676  1.0
  O  O14  1  0.439  0.855  0.676  1.0
  O  O15  1  0.750  0.191  0.579  1.0
  O  O16  1  0.250  0.420  0.610  1.0
  O  O17  1  0.750  0.580  0.390  1.0
  O  O18  1  0.250  0.809  0.421  1.0
  O  O19  1  0.561  0.145  0.324  1.0
  O  O20  1  0.939  0.145  0.324  1.0
  O  O21  1  0.250  0.470  0.160  1.0
  O  O22  1  0.250  0.040  0.153  1.0
  O  O23  1  0.750  0.708  0.057  1.0
[/CIF]
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The material described by Na2BBiAsO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with four equivalent Bi(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one B(1), and one Bi(1) atom to form distorted corner-sharing ONa2BiB trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Bi(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Bi(1), and one As(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Bi(1), and one As(1) atom to form distorted corner-sharing ONa2BiAs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2BiBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   5.533
_cell_length_c   9.661
_cell_angle_alpha   88.932
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.989
_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  0.500  0.239  0.793  1.0
  Na  Na1  1  1.000  0.239  0.793  1.0
  Na  Na2  1  0.500  0.761  0.207  1.0
  Na  Na3  1  0.000  0.761  0.207  1.0
  Bi  Bi4  1  0.750  0.788  0.638  1.0
  Bi  Bi5  1  0.250  0.212  0.362  1.0
  B  B6  1  0.750  0.740  0.917  1.0
  B  B7  1  0.250  0.260  0.083  1.0
  As  As8  1  0.250  0.729  0.598  1.0
  As  As9  1  0.750  0.271  0.402  1.0
  O  O10  1  0.250  0.292  0.943  1.0
  O  O11  1  0.750  0.960  0.847  1.0
  O  O12  1  0.750  0.530  0.840  1.0
  O  O13  1  0.061  0.855  0.676  1.0
  O  O14  1  0.439  0.855  0.676  1.0
  O  O15  1  0.750  0.191  0.579  1.0
  O  O16  1  0.250  0.420  0.610  1.0
  O  O17  1  0.750  0.580  0.390  1.0
  O  O18  1  0.250  0.809  0.421  1.0
  O  O19  1  0.561  0.145  0.324  1.0
  O  O20  1  0.939  0.145  0.324  1.0
  O  O21  1  0.250  0.470  0.160  1.0
  O  O22  1  0.250  0.040  0.153  1.0
  O  O23  1  0.750  0.708  0.057  1.0
[/CIF]
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