The compound described by Li2TmCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Tm(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 Tm(1), and one C(1) atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Tm(1), and one C(1) atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent Tm(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 Tm(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2TmPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.747
_cell_length_b   4.902
_cell_length_c   8.968
_cell_angle_alpha   87.185
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.226
_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  0.987  0.793  0.794  1.0
  Li  Li1  1  0.513  0.793  0.794  1.0
  Li  Li2  1  0.487  0.207  0.206  1.0
  Li  Li3  1  0.013  0.207  0.206  1.0
  Tm  Tm4  1  0.250  0.249  0.641  1.0
  Tm  Tm5  1  0.750  0.751  0.359  1.0
  P  P6  1  0.750  0.279  0.589  1.0
  P  P7  1  0.250  0.721  0.411  1.0
  C  C8  1  0.250  0.261  0.943  1.0
  C  C9  1  0.750  0.739  0.057  1.0
  O  O10  1  0.750  0.720  0.917  1.0
  O  O11  1  0.250  0.026  0.878  1.0
  O  O12  1  0.250  0.478  0.849  1.0
  O  O13  1  0.936  0.150  0.663  1.0
  O  O14  1  0.564  0.150  0.663  1.0
  O  O15  1  0.250  0.768  0.584  1.0
  O  O16  1  0.750  0.595  0.598  1.0
  O  O17  1  0.250  0.405  0.402  1.0
  O  O18  1  0.750  0.232  0.416  1.0
  O  O19  1  0.436  0.850  0.337  1.0
  O  O20  1  0.064  0.850  0.337  1.0
  O  O21  1  0.750  0.522  0.151  1.0
  O  O22  1  0.750  0.974  0.122  1.0
  O  O23  1  0.250  0.280  0.083  1.0
[/CIF]
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The compound described by Li2TmCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Tm(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 Tm(1), and one C(1) atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Tm(1), and one C(1) atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent Tm(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 Tm(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2TmPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.747
_cell_length_b   4.902
_cell_length_c   8.968
_cell_angle_alpha   87.185
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.226
_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  0.987  0.793  0.794  1.0
  Li  Li1  1  0.513  0.793  0.794  1.0
  Li  Li2  1  0.487  0.207  0.206  1.0
  Li  Li3  1  0.013  0.207  0.206  1.0
  Tm  Tm4  1  0.250  0.249  0.641  1.0
  Tm  Tm5  1  0.750  0.751  0.359  1.0
  P  P6  1  0.750  0.279  0.589  1.0
  P  P7  1  0.250  0.721  0.411  1.0
  C  C8  1  0.250  0.261  0.943  1.0
  C  C9  1  0.750  0.739  0.057  1.0
  O  O10  1  0.750  0.720  0.917  1.0
  O  O11  1  0.250  0.026  0.878  1.0
  O  O12  1  0.250  0.478  0.849  1.0
  O  O13  1  0.936  0.150  0.663  1.0
  O  O14  1  0.564  0.150  0.663  1.0
  O  O15  1  0.250  0.768  0.584  1.0
  O  O16  1  0.750  0.595  0.598  1.0
  O  O17  1  0.250  0.405  0.402  1.0
  O  O18  1  0.750  0.232  0.416  1.0
  O  O19  1  0.436  0.850  0.337  1.0
  O  O20  1  0.064  0.850  0.337  1.0
  O  O21  1  0.750  0.522  0.151  1.0
  O  O22  1  0.750  0.974  0.122  1.0
  O  O23  1  0.250  0.280  0.083  1.0
[/CIF]
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