The compound described by NaCuPO4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Cu(1), one Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_NaCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   7.086
_cell_length_c   9.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.492
_symmetry_Int_Tables_number   1
_cell_volume   320.487
_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  0.954  0.303  0.644  1.0
  Na  Na1  1  0.454  0.803  0.856  1.0
  Na  Na2  1  0.546  0.197  0.144  1.0
  Na  Na3  1  0.046  0.697  0.356  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.950  0.802  0.675  1.0
  P  P9  1  0.550  0.698  0.175  1.0
  P  P10  1  0.050  0.198  0.325  1.0
  P  P11  1  0.450  0.302  0.825  1.0
  O  O12  1  0.800  0.969  0.634  1.0
  O  O13  1  0.200  0.031  0.366  1.0
  O  O14  1  0.700  0.531  0.134  1.0
  O  O15  1  0.245  0.825  0.623  1.0
  O  O16  1  0.182  0.390  0.395  1.0
  O  O17  1  0.300  0.469  0.866  1.0
  O  O18  1  0.818  0.610  0.605  1.0
  O  O19  1  0.255  0.675  0.123  1.0
  O  O20  1  0.755  0.175  0.377  1.0
  O  O21  1  0.440  0.285  0.651  1.0
  O  O22  1  0.745  0.325  0.877  1.0
  O  O23  1  0.940  0.785  0.849  1.0
  O  O24  1  0.682  0.890  0.105  1.0
  O  O25  1  0.318  0.110  0.895  1.0
  O  O26  1  0.060  0.215  0.151  1.0
  O  O27  1  0.560  0.715  0.349  1.0
[/CIF]
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The compound described by NaCuPO4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Cu(1), one Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_NaCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   7.086
_cell_length_c   9.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.492
_symmetry_Int_Tables_number   1
_cell_volume   320.487
_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  0.954  0.303  0.644  1.0
  Na  Na1  1  0.454  0.803  0.856  1.0
  Na  Na2  1  0.546  0.197  0.144  1.0
  Na  Na3  1  0.046  0.697  0.356  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.950  0.802  0.675  1.0
  P  P9  1  0.550  0.698  0.175  1.0
  P  P10  1  0.050  0.198  0.325  1.0
  P  P11  1  0.450  0.302  0.825  1.0
  O  O12  1  0.800  0.969  0.634  1.0
  O  O13  1  0.200  0.031  0.366  1.0
  O  O14  1  0.700  0.531  0.134  1.0
  O  O15  1  0.245  0.825  0.623  1.0
  O  O16  1  0.182  0.390  0.395  1.0
  O  O17  1  0.300  0.469  0.866  1.0
  O  O18  1  0.818  0.610  0.605  1.0
  O  O19  1  0.255  0.675  0.123  1.0
  O  O20  1  0.755  0.175  0.377  1.0
  O  O21  1  0.440  0.285  0.651  1.0
  O  O22  1  0.745  0.325  0.877  1.0
  O  O23  1  0.940  0.785  0.849  1.0
  O  O24  1  0.682  0.890  0.105  1.0
  O  O25  1  0.318  0.110  0.895  1.0
  O  O26  1  0.060  0.215  0.151  1.0
  O  O27  1  0.560  0.715  0.349  1.0
[/CIF]
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