The material structure described by Li3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) 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 distorted bent 120 degrees geometry to one Li(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Ca(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ca(1), and one P(1) atom to form distorted edge-sharing OLi2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3CaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.953
_cell_length_b   4.928
_cell_length_c   8.921
_cell_angle_alpha   85.909
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.900
_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  0.750  0.256  0.922  1.0
  Li  Li1  1  0.950  0.768  0.738  1.0
  Li  Li2  1  0.550  0.768  0.738  1.0
  Li  Li3  1  0.450  0.232  0.262  1.0
  Li  Li4  1  0.050  0.232  0.262  1.0
  Li  Li5  1  0.250  0.744  0.078  1.0
  Ca  Ca6  1  0.250  0.238  0.651  1.0
  Ca  Ca7  1  0.750  0.762  0.349  1.0
  P  P8  1  0.750  0.287  0.600  1.0
  P  P9  1  0.250  0.713  0.400  1.0
  C  C10  1  0.250  0.284  0.963  1.0
  C  C11  1  0.750  0.716  0.037  1.0
  O  O12  1  0.250  0.038  0.922  1.0
  O  O13  1  0.750  0.668  0.894  1.0
  O  O14  1  0.250  0.491  0.865  1.0
  O  O15  1  0.928  0.169  0.688  1.0
  O  O16  1  0.572  0.169  0.688  1.0
  O  O17  1  0.750  0.605  0.601  1.0
  O  O18  1  0.250  0.776  0.569  1.0
  O  O19  1  0.750  0.224  0.431  1.0
  O  O20  1  0.250  0.395  0.399  1.0
  O  O21  1  0.428  0.831  0.312  1.0
  O  O22  1  0.072  0.831  0.312  1.0
  O  O23  1  0.750  0.509  0.135  1.0
  O  O24  1  0.250  0.332  0.106  1.0
  O  O25  1  0.750  0.962  0.078  1.0
[/CIF]
.
The material structure described by Li3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) 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 distorted bent 120 degrees geometry to one Li(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Ca(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ca(1), and one P(1) atom to form distorted edge-sharing OLi2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Ca(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3CaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.953
_cell_length_b   4.928
_cell_length_c   8.921
_cell_angle_alpha   85.909
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.900
_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  0.750  0.256  0.922  1.0
  Li  Li1  1  0.950  0.768  0.738  1.0
  Li  Li2  1  0.550  0.768  0.738  1.0
  Li  Li3  1  0.450  0.232  0.262  1.0
  Li  Li4  1  0.050  0.232  0.262  1.0
  Li  Li5  1  0.250  0.744  0.078  1.0
  Ca  Ca6  1  0.250  0.238  0.651  1.0
  Ca  Ca7  1  0.750  0.762  0.349  1.0
  P  P8  1  0.750  0.287  0.600  1.0
  P  P9  1  0.250  0.713  0.400  1.0
  C  C10  1  0.250  0.284  0.963  1.0
  C  C11  1  0.750  0.716  0.037  1.0
  O  O12  1  0.250  0.038  0.922  1.0
  O  O13  1  0.750  0.668  0.894  1.0
  O  O14  1  0.250  0.491  0.865  1.0
  O  O15  1  0.928  0.169  0.688  1.0
  O  O16  1  0.572  0.169  0.688  1.0
  O  O17  1  0.750  0.605  0.601  1.0
  O  O18  1  0.250  0.776  0.569  1.0
  O  O19  1  0.750  0.224  0.431  1.0
  O  O20  1  0.250  0.395  0.399  1.0
  O  O21  1  0.428  0.831  0.312  1.0
  O  O22  1  0.072  0.831  0.312  1.0
  O  O23  1  0.750  0.509  0.135  1.0
  O  O24  1  0.250  0.332  0.106  1.0
  O  O25  1  0.750  0.962  0.078  1.0
[/CIF]
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