The crystal structure described by K3NiCPO7 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(6) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-42°. 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 Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent K(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent K(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   9.523
_cell_length_c   6.894
_cell_angle_alpha   90.001
_cell_angle_beta   89.998
_cell_angle_gamma   89.914
_symmetry_Int_Tables_number   1
_cell_volume   369.877
_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  0.754  0.070  0.250  1.0
  K  K1  1  0.246  0.930  0.750  1.0
  K  K2  1  0.254  0.296  0.011  1.0
  K  K3  1  0.254  0.296  0.489  1.0
  K  K4  1  0.746  0.704  0.511  1.0
  K  K5  1  0.746  0.704  0.989  1.0
  Ni  Ni6  1  0.244  0.653  0.250  1.0
  Ni  Ni7  1  0.756  0.347  0.750  1.0
  P  P8  1  0.743  0.420  0.250  1.0
  P  P9  1  0.257  0.580  0.750  1.0
  C  C10  1  0.747  0.083  0.750  1.0
  C  C11  1  0.253  0.917  0.250  1.0
  O  O12  1  0.256  0.052  0.250  1.0
  O  O13  1  0.744  0.948  0.750  1.0
  O  O14  1  0.946  0.154  0.750  1.0
  O  O15  1  0.054  0.846  0.250  1.0
  O  O16  1  0.551  0.158  0.750  1.0
  O  O17  1  0.449  0.842  0.250  1.0
  O  O18  1  0.502  0.501  0.250  1.0
  O  O19  1  0.498  0.499  0.750  1.0
  O  O20  1  0.048  0.475  0.750  1.0
  O  O21  1  0.952  0.525  0.250  1.0
  O  O22  1  0.756  0.324  0.067  1.0
  O  O23  1  0.756  0.324  0.433  1.0
  O  O24  1  0.244  0.676  0.567  1.0
  O  O25  1  0.244  0.676  0.933  1.0
[/CIF]
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The crystal structure described by K3NiCPO7 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(6) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-42°. 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 Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent K(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent K(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   9.523
_cell_length_c   6.894
_cell_angle_alpha   90.001
_cell_angle_beta   89.998
_cell_angle_gamma   89.914
_symmetry_Int_Tables_number   1
_cell_volume   369.877
_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  0.754  0.070  0.250  1.0
  K  K1  1  0.246  0.930  0.750  1.0
  K  K2  1  0.254  0.296  0.011  1.0
  K  K3  1  0.254  0.296  0.489  1.0
  K  K4  1  0.746  0.704  0.511  1.0
  K  K5  1  0.746  0.704  0.989  1.0
  Ni  Ni6  1  0.244  0.653  0.250  1.0
  Ni  Ni7  1  0.756  0.347  0.750  1.0
  P  P8  1  0.743  0.420  0.250  1.0
  P  P9  1  0.257  0.580  0.750  1.0
  C  C10  1  0.747  0.083  0.750  1.0
  C  C11  1  0.253  0.917  0.250  1.0
  O  O12  1  0.256  0.052  0.250  1.0
  O  O13  1  0.744  0.948  0.750  1.0
  O  O14  1  0.946  0.154  0.750  1.0
  O  O15  1  0.054  0.846  0.250  1.0
  O  O16  1  0.551  0.158  0.750  1.0
  O  O17  1  0.449  0.842  0.250  1.0
  O  O18  1  0.502  0.501  0.250  1.0
  O  O19  1  0.498  0.499  0.750  1.0
  O  O20  1  0.048  0.475  0.750  1.0
  O  O21  1  0.952  0.525  0.250  1.0
  O  O22  1  0.756  0.324  0.067  1.0
  O  O23  1  0.756  0.324  0.433  1.0
  O  O24  1  0.244  0.676  0.567  1.0
  O  O25  1  0.244  0.676  0.933  1.0
[/CIF]
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