The material described by Li3MgCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(7), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(3)O5 square pyramids. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with three equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mg(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), and one P(1) atom to form distorted corner-sharing OLi2MgP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Mg(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2MgP trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Mg(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.425
_cell_length_b   5.067
_cell_length_c   8.315
_cell_angle_alpha   87.844
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.532
_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  0.498  0.017  0.000  1.0
  Li  Li1  1  0.183  0.456  0.172  1.0
  Li  Li2  1  0.443  0.447  0.498  1.0
  Li  Li3  1  0.943  0.553  0.502  1.0
  Li  Li4  1  0.683  0.544  0.828  1.0
  Li  Li5  1  0.998  0.983  1.000  1.0
  Mg  Mg6  1  0.749  0.023  0.281  1.0
  Mg  Mg7  1  0.249  0.977  0.719  1.0
  P  P8  1  0.247  0.964  0.333  1.0
  P  P9  1  0.747  0.036  0.667  1.0
  C  C10  1  0.740  0.503  0.139  1.0
  C  C11  1  0.240  0.497  0.861  1.0
  O  O12  1  0.730  0.324  0.031  1.0
  O  O13  1  0.769  0.749  0.095  1.0
  O  O14  1  0.062  0.089  0.234  1.0
  O  O15  1  0.443  0.010  0.230  1.0
  O  O16  1  0.727  0.435  0.292  1.0
  O  O17  1  0.208  0.664  0.367  1.0
  O  O18  1  0.275  0.109  0.493  1.0
  O  O19  1  0.775  0.891  0.507  1.0
  O  O20  1  0.708  0.336  0.633  1.0
  O  O21  1  0.227  0.565  0.708  1.0
  O  O22  1  0.943  0.990  0.770  1.0
  O  O23  1  0.562  0.911  0.766  1.0
  O  O24  1  0.269  0.251  0.905  1.0
  O  O25  1  0.230  0.676  0.969  1.0
[/CIF]
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The material described by Li3MgCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(7), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(3)O5 square pyramids. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with three equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Mg(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), and one P(1) atom to form distorted corner-sharing OLi2MgP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Mg(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2MgP trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Mg(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.425
_cell_length_b   5.067
_cell_length_c   8.315
_cell_angle_alpha   87.844
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.532
_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  0.498  0.017  0.000  1.0
  Li  Li1  1  0.183  0.456  0.172  1.0
  Li  Li2  1  0.443  0.447  0.498  1.0
  Li  Li3  1  0.943  0.553  0.502  1.0
  Li  Li4  1  0.683  0.544  0.828  1.0
  Li  Li5  1  0.998  0.983  1.000  1.0
  Mg  Mg6  1  0.749  0.023  0.281  1.0
  Mg  Mg7  1  0.249  0.977  0.719  1.0
  P  P8  1  0.247  0.964  0.333  1.0
  P  P9  1  0.747  0.036  0.667  1.0
  C  C10  1  0.740  0.503  0.139  1.0
  C  C11  1  0.240  0.497  0.861  1.0
  O  O12  1  0.730  0.324  0.031  1.0
  O  O13  1  0.769  0.749  0.095  1.0
  O  O14  1  0.062  0.089  0.234  1.0
  O  O15  1  0.443  0.010  0.230  1.0
  O  O16  1  0.727  0.435  0.292  1.0
  O  O17  1  0.208  0.664  0.367  1.0
  O  O18  1  0.275  0.109  0.493  1.0
  O  O19  1  0.775  0.891  0.507  1.0
  O  O20  1  0.708  0.336  0.633  1.0
  O  O21  1  0.227  0.565  0.708  1.0
  O  O22  1  0.943  0.990  0.770  1.0
  O  O23  1  0.562  0.911  0.766  1.0
  O  O24  1  0.269  0.251  0.905  1.0
  O  O25  1  0.230  0.676  0.969  1.0
[/CIF]
.