The crystal structure described by LiNiCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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(2), one O(3), and one O(7) atom. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. is represented by the CIF file [CIF]
data_LiNiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.353
_cell_length_b   5.089
_cell_length_c   8.634
_cell_angle_alpha   86.025
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.476
_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
  Li  Li0  1  0.994  0.222  0.231  1.0
  Li  Li1  1  0.494  0.778  0.769  1.0
  Ni  Ni2  1  0.750  0.791  0.340  1.0
  Ni  Ni3  1  0.250  0.209  0.660  1.0
  P  P4  1  0.252  0.720  0.429  1.0
  P  P5  1  0.752  0.280  0.571  1.0
  C  C6  1  0.750  0.722  0.063  1.0
  C  C7  1  0.250  0.278  0.937  1.0
  O  O8  1  0.441  0.783  0.320  1.0
  O  O9  1  0.758  0.953  0.118  1.0
  O  O10  1  0.271  0.470  0.831  1.0
  O  O11  1  0.771  0.530  0.169  1.0
  O  O12  1  0.566  0.168  0.671  1.0
  O  O13  1  0.771  0.151  0.416  1.0
  O  O14  1  0.941  0.217  0.680  1.0
  O  O15  1  0.258  0.047  0.882  1.0
  O  O16  1  0.066  0.832  0.329  1.0
  O  O17  1  0.229  0.418  0.461  1.0
  O  O18  1  0.720  0.688  0.922  1.0
  O  O19  1  0.220  0.312  0.078  1.0
  O  O20  1  0.729  0.582  0.539  1.0
  O  O21  1  0.271  0.849  0.584  1.0
[/CIF]
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The crystal structure described by LiNiCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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(2), one O(3), and one O(7) atom. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom. is represented by the CIF file [CIF]
data_LiNiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.353
_cell_length_b   5.089
_cell_length_c   8.634
_cell_angle_alpha   86.025
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.476
_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
  Li  Li0  1  0.994  0.222  0.231  1.0
  Li  Li1  1  0.494  0.778  0.769  1.0
  Ni  Ni2  1  0.750  0.791  0.340  1.0
  Ni  Ni3  1  0.250  0.209  0.660  1.0
  P  P4  1  0.252  0.720  0.429  1.0
  P  P5  1  0.752  0.280  0.571  1.0
  C  C6  1  0.750  0.722  0.063  1.0
  C  C7  1  0.250  0.278  0.937  1.0
  O  O8  1  0.441  0.783  0.320  1.0
  O  O9  1  0.758  0.953  0.118  1.0
  O  O10  1  0.271  0.470  0.831  1.0
  O  O11  1  0.771  0.530  0.169  1.0
  O  O12  1  0.566  0.168  0.671  1.0
  O  O13  1  0.771  0.151  0.416  1.0
  O  O14  1  0.941  0.217  0.680  1.0
  O  O15  1  0.258  0.047  0.882  1.0
  O  O16  1  0.066  0.832  0.329  1.0
  O  O17  1  0.229  0.418  0.461  1.0
  O  O18  1  0.720  0.688  0.922  1.0
  O  O19  1  0.220  0.312  0.078  1.0
  O  O20  1  0.729  0.582  0.539  1.0
  O  O21  1  0.271  0.849  0.584  1.0
[/CIF]
.