The material described by K3CrCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(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 K site, K(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. Cr(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Cr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Cr(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.943
_cell_length_b   6.807
_cell_length_c   5.733
_cell_angle_alpha   89.998
_cell_angle_beta   88.630
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   387.949
_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
  K  K0  1  0.078  0.250  0.759  1.0
  K  K1  1  0.272  0.010  0.246  1.0
  K  K2  1  0.272  0.490  0.246  1.0
  K  K3  1  0.728  0.510  0.754  1.0
  K  K4  1  0.728  0.990  0.754  1.0
  K  K5  1  0.922  0.750  0.241  1.0
  Cr  Cr6  1  0.358  0.750  0.757  1.0
  Cr  Cr7  1  0.642  0.250  0.243  1.0
  P  P8  1  0.423  0.250  0.705  1.0
  P  P9  1  0.577  0.750  0.295  1.0
  C  C10  1  0.080  0.750  0.730  1.0
  C  C11  1  0.920  0.250  0.270  1.0
  O  O12  1  0.050  0.250  0.239  1.0
  O  O13  1  0.159  0.750  0.913  1.0
  O  O14  1  0.135  0.750  0.523  1.0
  O  O15  1  0.332  0.065  0.752  1.0
  O  O16  1  0.332  0.435  0.752  1.0
  O  O17  1  0.465  0.250  0.439  1.0
  O  O18  1  0.453  0.750  0.139  1.0
  O  O19  1  0.547  0.250  0.861  1.0
  O  O20  1  0.535  0.750  0.561  1.0
  O  O21  1  0.668  0.565  0.248  1.0
  O  O22  1  0.668  0.935  0.248  1.0
  O  O23  1  0.865  0.250  0.477  1.0
  O  O24  1  0.841  0.250  0.087  1.0
  O  O25  1  0.950  0.750  0.761  1.0
[/CIF]
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The material described by K3CrCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(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 K site, K(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. Cr(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Cr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), one Cr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Cr(1), and one P(1) atom. is represented by the CIF card [CIF]
data_K3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.943
_cell_length_b   6.807
_cell_length_c   5.733
_cell_angle_alpha   89.998
_cell_angle_beta   88.630
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   387.949
_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
  K  K0  1  0.078  0.250  0.759  1.0
  K  K1  1  0.272  0.010  0.246  1.0
  K  K2  1  0.272  0.490  0.246  1.0
  K  K3  1  0.728  0.510  0.754  1.0
  K  K4  1  0.728  0.990  0.754  1.0
  K  K5  1  0.922  0.750  0.241  1.0
  Cr  Cr6  1  0.358  0.750  0.757  1.0
  Cr  Cr7  1  0.642  0.250  0.243  1.0
  P  P8  1  0.423  0.250  0.705  1.0
  P  P9  1  0.577  0.750  0.295  1.0
  C  C10  1  0.080  0.750  0.730  1.0
  C  C11  1  0.920  0.250  0.270  1.0
  O  O12  1  0.050  0.250  0.239  1.0
  O  O13  1  0.159  0.750  0.913  1.0
  O  O14  1  0.135  0.750  0.523  1.0
  O  O15  1  0.332  0.065  0.752  1.0
  O  O16  1  0.332  0.435  0.752  1.0
  O  O17  1  0.465  0.250  0.439  1.0
  O  O18  1  0.453  0.750  0.139  1.0
  O  O19  1  0.547  0.250  0.861  1.0
  O  O20  1  0.535  0.750  0.561  1.0
  O  O21  1  0.668  0.565  0.248  1.0
  O  O22  1  0.668  0.935  0.248  1.0
  O  O23  1  0.865  0.250  0.477  1.0
  O  O24  1  0.841  0.250  0.087  1.0
  O  O25  1  0.950  0.750  0.761  1.0
[/CIF]
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