The compound described by K2CaCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and faces with four equivalent Ca(1)O12 cuboctahedra. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent K(1)O12 cuboctahedra. Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are eight inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the third N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the fourth N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent O(2) atoms. In the fifth N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent O(2) atoms. In the sixth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. In the seventh N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the eighth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(1) atom. is represented by the CIF card [CIF]
data_K2CaCu(NO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.564
_cell_length_c   7.369
_cell_angle_alpha   60.919
_cell_angle_beta   60.811
_cell_angle_gamma   58.270
_symmetry_Int_Tables_number   1
_cell_volume   298.016
_cell_formula_units_Z   1
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
  K  K0  1  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.801  0.199  0.801  1.0
  N  N5  1  0.199  0.801  0.199  1.0
  N  N6  1  0.779  0.779  0.221  1.0
  N  N7  1  0.221  0.221  0.779  1.0
  N  N8  1  0.801  0.199  0.199  1.0
  N  N9  1  0.199  0.801  0.801  1.0
  O  O10  1  0.164  0.641  0.836  1.0
  O  O11  1  0.836  0.359  0.164  1.0
  O  O12  1  0.641  0.164  0.359  1.0
  O  O13  1  0.615  0.820  0.180  1.0
  O  O14  1  0.820  0.615  0.385  1.0
  O  O15  1  0.180  0.385  0.615  1.0
  O  O16  1  0.365  0.635  0.158  1.0
  O  O17  1  0.842  0.158  0.635  1.0
  O  O18  1  0.158  0.842  0.365  1.0
  O  O19  1  0.635  0.365  0.842  1.0
  O  O20  1  0.385  0.180  0.820  1.0
  O  O21  1  0.359  0.836  0.641  1.0
[/CIF]
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The compound described by K2CaCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and faces with four equivalent Ca(1)O12 cuboctahedra. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent K(1)O12 cuboctahedra. Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are eight inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the third N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the fourth N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent O(2) atoms. In the fifth N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent O(2) atoms. In the sixth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. In the seventh N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(3) atoms. In the eighth N site, N(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(1), and one N(1) atom. is represented by the CIF card [CIF]
data_K2CaCu(NO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.564
_cell_length_c   7.369
_cell_angle_alpha   60.919
_cell_angle_beta   60.811
_cell_angle_gamma   58.270
_symmetry_Int_Tables_number   1
_cell_volume   298.016
_cell_formula_units_Z   1
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
  K  K0  1  0.250  0.250  0.250  1.0
  K  K1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.801  0.199  0.801  1.0
  N  N5  1  0.199  0.801  0.199  1.0
  N  N6  1  0.779  0.779  0.221  1.0
  N  N7  1  0.221  0.221  0.779  1.0
  N  N8  1  0.801  0.199  0.199  1.0
  N  N9  1  0.199  0.801  0.801  1.0
  O  O10  1  0.164  0.641  0.836  1.0
  O  O11  1  0.836  0.359  0.164  1.0
  O  O12  1  0.641  0.164  0.359  1.0
  O  O13  1  0.615  0.820  0.180  1.0
  O  O14  1  0.820  0.615  0.385  1.0
  O  O15  1  0.180  0.385  0.615  1.0
  O  O16  1  0.365  0.635  0.158  1.0
  O  O17  1  0.842  0.158  0.635  1.0
  O  O18  1  0.158  0.842  0.365  1.0
  O  O19  1  0.635  0.365  0.842  1.0
  O  O20  1  0.385  0.180  0.820  1.0
  O  O21  1  0.359  0.836  0.641  1.0
[/CIF]
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