The crystal structure described by Li2Mo2P2O11 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(6), one O(8), one O(9), and two equivalent O(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), one O(8), one O(9), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(2), one O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(3) atom. In the second P site, P(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Mo(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one Mo(2) atom to form distorted corner-sharing OLi3Mo trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1) and two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Mo2P2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   6.540
_cell_length_c   8.706
_cell_angle_alpha   92.447
_cell_angle_beta   102.232
_cell_angle_gamma   90.726
_symmetry_Int_Tables_number   1
_cell_volume   222.388
_cell_formula_units_Z   1
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  0.759  0.365  0.479  1.0
  Li  Li1  1  0.218  0.988  0.551  1.0
  Mo  Mo2  1  0.405  0.482  0.731  1.0
  Mo  Mo3  1  0.576  0.994  0.248  1.0
  P  P4  1  0.443  0.495  0.146  1.0
  P  P5  1  0.571  0.985  0.846  1.0
  O  O6  1  0.274  0.446  0.524  1.0
  O  O7  1  0.719  0.040  0.459  1.0
  O  O8  1  0.507  0.497  0.979  1.0
  O  O9  1  0.511  0.984  0.019  1.0
  O  O10  1  0.882  0.481  0.738  1.0
  O  O11  1  0.108  0.992  0.248  1.0
  O  O12  1  0.941  0.986  0.852  1.0
  O  O13  1  0.396  0.171  0.751  1.0
  O  O14  1  0.391  0.792  0.740  1.0
  O  O15  1  0.594  0.685  0.252  1.0
  O  O16  1  0.607  0.314  0.241  1.0
[/CIF]
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The crystal structure described by Li2Mo2P2O11 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(6), one O(8), one O(9), and two equivalent O(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), one O(8), one O(9), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(2), one O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(3) atom. In the second P site, P(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Mo(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one Mo(2) atom to form distorted corner-sharing OLi3Mo trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1) and two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Mo2P2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   6.540
_cell_length_c   8.706
_cell_angle_alpha   92.447
_cell_angle_beta   102.232
_cell_angle_gamma   90.726
_symmetry_Int_Tables_number   1
_cell_volume   222.388
_cell_formula_units_Z   1
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  0.759  0.365  0.479  1.0
  Li  Li1  1  0.218  0.988  0.551  1.0
  Mo  Mo2  1  0.405  0.482  0.731  1.0
  Mo  Mo3  1  0.576  0.994  0.248  1.0
  P  P4  1  0.443  0.495  0.146  1.0
  P  P5  1  0.571  0.985  0.846  1.0
  O  O6  1  0.274  0.446  0.524  1.0
  O  O7  1  0.719  0.040  0.459  1.0
  O  O8  1  0.507  0.497  0.979  1.0
  O  O9  1  0.511  0.984  0.019  1.0
  O  O10  1  0.882  0.481  0.738  1.0
  O  O11  1  0.108  0.992  0.248  1.0
  O  O12  1  0.941  0.986  0.852  1.0
  O  O13  1  0.396  0.171  0.751  1.0
  O  O14  1  0.391  0.792  0.740  1.0
  O  O15  1  0.594  0.685  0.252  1.0
  O  O16  1  0.607  0.314  0.241  1.0
[/CIF]
.