The material structure described by Li2NdCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Nd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) 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 trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Nd(1), and one C(1) atom to form distorted edge-sharing OLi2NdC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Nd(1), and one C(1) atom to form distorted edge-sharing OLi2NdC trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nd(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Nd(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2NdPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.919
_cell_length_b   4.993
_cell_length_c   9.284
_cell_angle_alpha   86.849
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.235
_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  0.526  0.792  0.803  1.0
  Li  Li1  1  0.974  0.792  0.803  1.0
  Li  Li2  1  0.474  0.208  0.197  1.0
  Li  Li3  1  0.026  0.208  0.197  1.0
  Nd  Nd4  1  0.250  0.257  0.625  1.0
  Nd  Nd5  1  0.750  0.743  0.375  1.0
  P  P6  1  0.750  0.259  0.603  1.0
  P  P7  1  0.250  0.741  0.397  1.0
  C  C8  1  0.250  0.259  0.932  1.0
  C  C9  1  0.750  0.741  0.068  1.0
  O  O10  1  0.750  0.723  0.932  1.0
  O  O11  1  0.250  0.030  0.870  1.0
  O  O12  1  0.250  0.477  0.843  1.0
  O  O13  1  0.932  0.116  0.665  1.0
  O  O14  1  0.568  0.116  0.665  1.0
  O  O15  1  0.250  0.757  0.567  1.0
  O  O16  1  0.750  0.564  0.628  1.0
  O  O17  1  0.250  0.436  0.372  1.0
  O  O18  1  0.750  0.243  0.433  1.0
  O  O19  1  0.432  0.884  0.335  1.0
  O  O20  1  0.068  0.884  0.335  1.0
  O  O21  1  0.750  0.523  0.157  1.0
  O  O22  1  0.750  0.970  0.130  1.0
  O  O23  1  0.250  0.277  0.068  1.0
[/CIF]
.
The material structure described by Li2NdCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Nd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) 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 trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Nd(1), and one C(1) atom to form distorted edge-sharing OLi2NdC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Nd(1), and one C(1) atom to form distorted edge-sharing OLi2NdC trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nd(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Nd(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2NdPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.919
_cell_length_b   4.993
_cell_length_c   9.284
_cell_angle_alpha   86.849
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.235
_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  0.526  0.792  0.803  1.0
  Li  Li1  1  0.974  0.792  0.803  1.0
  Li  Li2  1  0.474  0.208  0.197  1.0
  Li  Li3  1  0.026  0.208  0.197  1.0
  Nd  Nd4  1  0.250  0.257  0.625  1.0
  Nd  Nd5  1  0.750  0.743  0.375  1.0
  P  P6  1  0.750  0.259  0.603  1.0
  P  P7  1  0.250  0.741  0.397  1.0
  C  C8  1  0.250  0.259  0.932  1.0
  C  C9  1  0.750  0.741  0.068  1.0
  O  O10  1  0.750  0.723  0.932  1.0
  O  O11  1  0.250  0.030  0.870  1.0
  O  O12  1  0.250  0.477  0.843  1.0
  O  O13  1  0.932  0.116  0.665  1.0
  O  O14  1  0.568  0.116  0.665  1.0
  O  O15  1  0.250  0.757  0.567  1.0
  O  O16  1  0.750  0.564  0.628  1.0
  O  O17  1  0.250  0.436  0.372  1.0
  O  O18  1  0.750  0.243  0.433  1.0
  O  O19  1  0.432  0.884  0.335  1.0
  O  O20  1  0.068  0.884  0.335  1.0
  O  O21  1  0.750  0.523  0.157  1.0
  O  O22  1  0.750  0.970  0.130  1.0
  O  O23  1  0.250  0.277  0.068  1.0
[/CIF]
.