The crystal structure described by LiMoAsO6 crystallizes in the monoclinic P2_1 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(10), one O(3), one O(4), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom. In the second Mo site, Mo(2) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(3), one O(4), and one O(9) atom to form AsO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(1), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one As(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(1) and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMoAsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.707
_cell_length_b   5.234
_cell_length_c   10.499
_cell_angle_alpha   84.814
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.444
_cell_formula_units_Z   4
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  0.906  0.311  0.103  1.0
  Li  Li1  1  0.736  0.966  0.390  1.0
  Li  Li2  1  0.406  0.689  0.897  1.0
  Li  Li3  1  0.236  0.034  0.610  1.0
  Mo  Mo4  1  0.581  0.118  0.664  1.0
  Mo  Mo5  1  0.567  0.677  0.157  1.0
  Mo  Mo6  1  0.067  0.323  0.843  1.0
  Mo  Mo7  1  0.081  0.882  0.336  1.0
  As  As8  1  0.302  0.158  0.106  1.0
  As  As9  1  0.926  0.378  0.536  1.0
  As  As10  1  0.802  0.842  0.894  1.0
  As  As11  1  0.426  0.622  0.464  1.0
  O  O12  1  0.429  0.932  0.734  1.0
  O  O13  1  0.112  0.043  0.773  1.0
  O  O14  1  0.935  0.608  0.931  1.0
  O  O15  1  0.435  0.392  0.069  1.0
  O  O16  1  0.866  0.129  0.938  1.0
  O  O17  1  0.423  0.322  0.551  1.0
  O  O18  1  0.068  0.179  0.495  1.0
  O  O19  1  0.923  0.678  0.449  1.0
  O  O20  1  0.746  0.244  0.517  1.0
  O  O21  1  0.366  0.871  0.062  1.0
  O  O22  1  0.929  0.068  0.266  1.0
  O  O23  1  0.446  0.541  0.309  1.0
  O  O24  1  0.568  0.821  0.505  1.0
  O  O25  1  0.127  0.227  0.031  1.0
  O  O26  1  0.627  0.773  0.969  1.0
  O  O27  1  0.737  0.501  0.179  1.0
  O  O28  1  0.606  0.351  0.767  1.0
  O  O29  1  0.237  0.499  0.821  1.0
  O  O30  1  0.252  0.109  0.268  1.0
  O  O31  1  0.612  0.957  0.227  1.0
  O  O32  1  0.946  0.459  0.691  1.0
  O  O33  1  0.752  0.891  0.732  1.0
  O  O34  1  0.246  0.756  0.483  1.0
  O  O35  1  0.106  0.649  0.233  1.0
[/CIF]
.
The crystal structure described by LiMoAsO6 crystallizes in the monoclinic P2_1 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(10), one O(3), one O(4), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom. In the second Mo site, Mo(2) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(3), one O(4), and one O(9) atom to form AsO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(1), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one As(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one As(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(1) and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMoAsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.707
_cell_length_b   5.234
_cell_length_c   10.499
_cell_angle_alpha   84.814
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.444
_cell_formula_units_Z   4
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  0.906  0.311  0.103  1.0
  Li  Li1  1  0.736  0.966  0.390  1.0
  Li  Li2  1  0.406  0.689  0.897  1.0
  Li  Li3  1  0.236  0.034  0.610  1.0
  Mo  Mo4  1  0.581  0.118  0.664  1.0
  Mo  Mo5  1  0.567  0.677  0.157  1.0
  Mo  Mo6  1  0.067  0.323  0.843  1.0
  Mo  Mo7  1  0.081  0.882  0.336  1.0
  As  As8  1  0.302  0.158  0.106  1.0
  As  As9  1  0.926  0.378  0.536  1.0
  As  As10  1  0.802  0.842  0.894  1.0
  As  As11  1  0.426  0.622  0.464  1.0
  O  O12  1  0.429  0.932  0.734  1.0
  O  O13  1  0.112  0.043  0.773  1.0
  O  O14  1  0.935  0.608  0.931  1.0
  O  O15  1  0.435  0.392  0.069  1.0
  O  O16  1  0.866  0.129  0.938  1.0
  O  O17  1  0.423  0.322  0.551  1.0
  O  O18  1  0.068  0.179  0.495  1.0
  O  O19  1  0.923  0.678  0.449  1.0
  O  O20  1  0.746  0.244  0.517  1.0
  O  O21  1  0.366  0.871  0.062  1.0
  O  O22  1  0.929  0.068  0.266  1.0
  O  O23  1  0.446  0.541  0.309  1.0
  O  O24  1  0.568  0.821  0.505  1.0
  O  O25  1  0.127  0.227  0.031  1.0
  O  O26  1  0.627  0.773  0.969  1.0
  O  O27  1  0.737  0.501  0.179  1.0
  O  O28  1  0.606  0.351  0.767  1.0
  O  O29  1  0.237  0.499  0.821  1.0
  O  O30  1  0.252  0.109  0.268  1.0
  O  O31  1  0.612  0.957  0.227  1.0
  O  O32  1  0.946  0.459  0.691  1.0
  O  O33  1  0.752  0.891  0.732  1.0
  O  O34  1  0.246  0.756  0.483  1.0
  O  O35  1  0.106  0.649  0.233  1.0
[/CIF]
.