The structure described by LiZrCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 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), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.631
_cell_length_b   5.683
_cell_length_c   8.899
_cell_angle_alpha   88.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.205
_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  0.432  0.746  0.844  1.0
  Li  Li1  1  0.932  0.254  0.156  1.0
  Zr  Zr2  1  0.255  0.204  0.658  1.0
  Zr  Zr3  1  0.755  0.796  0.342  1.0
  P  P4  1  0.758  0.279  0.552  1.0
  P  P5  1  0.258  0.721  0.448  1.0
  C  C6  1  0.256  0.262  0.948  1.0
  C  C7  1  0.756  0.738  0.052  1.0
  O  O8  1  0.707  0.706  0.921  1.0
  O  O9  1  0.274  0.051  0.885  1.0
  O  O10  1  0.285  0.436  0.844  1.0
  O  O11  1  0.942  0.214  0.650  1.0
  O  O12  1  0.568  0.198  0.636  1.0
  O  O13  1  0.274  0.849  0.601  1.0
  O  O14  1  0.751  0.546  0.517  1.0
  O  O15  1  0.251  0.454  0.483  1.0
  O  O16  1  0.774  0.151  0.399  1.0
  O  O17  1  0.068  0.802  0.364  1.0
  O  O18  1  0.442  0.786  0.350  1.0
  O  O19  1  0.785  0.564  0.156  1.0
  O  O20  1  0.774  0.949  0.115  1.0
  O  O21  1  0.207  0.294  0.079  1.0
[/CIF]
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The structure described by LiZrCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 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), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.631
_cell_length_b   5.683
_cell_length_c   8.899
_cell_angle_alpha   88.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.205
_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  0.432  0.746  0.844  1.0
  Li  Li1  1  0.932  0.254  0.156  1.0
  Zr  Zr2  1  0.255  0.204  0.658  1.0
  Zr  Zr3  1  0.755  0.796  0.342  1.0
  P  P4  1  0.758  0.279  0.552  1.0
  P  P5  1  0.258  0.721  0.448  1.0
  C  C6  1  0.256  0.262  0.948  1.0
  C  C7  1  0.756  0.738  0.052  1.0
  O  O8  1  0.707  0.706  0.921  1.0
  O  O9  1  0.274  0.051  0.885  1.0
  O  O10  1  0.285  0.436  0.844  1.0
  O  O11  1  0.942  0.214  0.650  1.0
  O  O12  1  0.568  0.198  0.636  1.0
  O  O13  1  0.274  0.849  0.601  1.0
  O  O14  1  0.751  0.546  0.517  1.0
  O  O15  1  0.251  0.454  0.483  1.0
  O  O16  1  0.774  0.151  0.399  1.0
  O  O17  1  0.068  0.802  0.364  1.0
  O  O18  1  0.442  0.786  0.350  1.0
  O  O19  1  0.785  0.564  0.156  1.0
  O  O20  1  0.774  0.949  0.115  1.0
  O  O21  1  0.207  0.294  0.079  1.0
[/CIF]
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