The material structure described by Na3CuCAsO7 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. Cu(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. 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 Cu(1)O5 square pyramids. 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 C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), and one C(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 Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Cu(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Cu(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CuAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   5.305
_cell_length_c   9.207
_cell_angle_alpha   87.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.677
_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  0.231  0.921  1.0
  Na  Na1  1  0.997  0.754  0.742  1.0
  Na  Na2  1  0.503  0.754  0.742  1.0
  Na  Na3  1  0.497  0.246  0.258  1.0
  Na  Na4  1  0.003  0.246  0.258  1.0
  Na  Na5  1  0.250  0.769  0.079  1.0
  Cu  Cu6  1  0.250  0.220  0.653  1.0
  Cu  Cu7  1  0.750  0.780  0.347  1.0
  As  As8  1  0.750  0.308  0.579  1.0
  As  As9  1  0.250  0.692  0.421  1.0
  C  C10  1  0.250  0.284  0.942  1.0
  C  C11  1  0.750  0.716  0.058  1.0
  O  O12  1  0.750  0.741  0.917  1.0
  O  O13  1  0.250  0.079  0.868  1.0
  O  O14  1  0.250  0.503  0.875  1.0
  O  O15  1  0.949  0.225  0.692  1.0
  O  O16  1  0.551  0.225  0.692  1.0
  O  O17  1  0.750  0.636  0.552  1.0
  O  O18  1  0.250  0.825  0.584  1.0
  O  O19  1  0.750  0.175  0.416  1.0
  O  O20  1  0.250  0.364  0.448  1.0
  O  O21  1  0.449  0.775  0.308  1.0
  O  O22  1  0.051  0.775  0.308  1.0
  O  O23  1  0.750  0.497  0.125  1.0
  O  O24  1  0.750  0.921  0.132  1.0
  O  O25  1  0.250  0.259  0.083  1.0
[/CIF]
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The material structure described by Na3CuCAsO7 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. Cu(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. 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 Cu(1)O5 square pyramids. 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 C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), and one C(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 Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Cu(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Cu(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CuAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   5.305
_cell_length_c   9.207
_cell_angle_alpha   87.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.677
_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  0.231  0.921  1.0
  Na  Na1  1  0.997  0.754  0.742  1.0
  Na  Na2  1  0.503  0.754  0.742  1.0
  Na  Na3  1  0.497  0.246  0.258  1.0
  Na  Na4  1  0.003  0.246  0.258  1.0
  Na  Na5  1  0.250  0.769  0.079  1.0
  Cu  Cu6  1  0.250  0.220  0.653  1.0
  Cu  Cu7  1  0.750  0.780  0.347  1.0
  As  As8  1  0.750  0.308  0.579  1.0
  As  As9  1  0.250  0.692  0.421  1.0
  C  C10  1  0.250  0.284  0.942  1.0
  C  C11  1  0.750  0.716  0.058  1.0
  O  O12  1  0.750  0.741  0.917  1.0
  O  O13  1  0.250  0.079  0.868  1.0
  O  O14  1  0.250  0.503  0.875  1.0
  O  O15  1  0.949  0.225  0.692  1.0
  O  O16  1  0.551  0.225  0.692  1.0
  O  O17  1  0.750  0.636  0.552  1.0
  O  O18  1  0.250  0.825  0.584  1.0
  O  O19  1  0.750  0.175  0.416  1.0
  O  O20  1  0.250  0.364  0.448  1.0
  O  O21  1  0.449  0.775  0.308  1.0
  O  O22  1  0.051  0.775  0.308  1.0
  O  O23  1  0.750  0.497  0.125  1.0
  O  O24  1  0.750  0.921  0.132  1.0
  O  O25  1  0.250  0.259  0.083  1.0
[/CIF]
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