The material described by LiH2PO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiP(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   6.926
_cell_length_c   7.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.073
_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  0.013  0.505  0.727  1.0
  Li  Li1  1  0.513  0.505  0.773  1.0
  Li  Li2  1  0.487  0.005  0.227  1.0
  Li  Li3  1  0.987  0.005  0.273  1.0
  P  P4  1  0.199  0.678  0.071  1.0
  P  P5  1  0.801  0.178  0.929  1.0
  P  P6  1  0.301  0.178  0.571  1.0
  P  P7  1  0.699  0.678  0.429  1.0
  H  H8  1  0.038  0.391  0.140  1.0
  H  H9  1  0.962  0.891  0.860  1.0
  H  H10  1  0.462  0.891  0.640  1.0
  H  H11  1  0.538  0.391  0.360  1.0
  H  H12  1  0.988  0.065  0.612  1.0
  H  H13  1  0.012  0.565  0.388  1.0
  H  H14  1  0.488  0.065  0.888  1.0
  H  H15  1  0.512  0.565  0.112  1.0
  O  O16  1  0.727  0.854  0.316  1.0
  O  O17  1  0.077  0.099  0.508  1.0
  O  O18  1  0.931  0.201  0.093  1.0
  O  O19  1  0.069  0.701  0.907  1.0
  O  O20  1  0.923  0.599  0.492  1.0
  O  O21  1  0.569  0.701  0.593  1.0
  O  O22  1  0.577  0.099  0.992  1.0
  O  O23  1  0.423  0.599  0.008  1.0
  O  O24  1  0.606  0.513  0.306  1.0
  O  O25  1  0.394  0.013  0.694  1.0
  O  O26  1  0.894  0.013  0.806  1.0
  O  O27  1  0.106  0.513  0.194  1.0
  O  O28  1  0.773  0.354  0.816  1.0
  O  O29  1  0.273  0.354  0.684  1.0
  O  O30  1  0.431  0.201  0.407  1.0
  O  O31  1  0.227  0.854  0.184  1.0
[/CIF]
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The material described by LiH2PO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiP(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   6.926
_cell_length_c   7.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.073
_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  0.013  0.505  0.727  1.0
  Li  Li1  1  0.513  0.505  0.773  1.0
  Li  Li2  1  0.487  0.005  0.227  1.0
  Li  Li3  1  0.987  0.005  0.273  1.0
  P  P4  1  0.199  0.678  0.071  1.0
  P  P5  1  0.801  0.178  0.929  1.0
  P  P6  1  0.301  0.178  0.571  1.0
  P  P7  1  0.699  0.678  0.429  1.0
  H  H8  1  0.038  0.391  0.140  1.0
  H  H9  1  0.962  0.891  0.860  1.0
  H  H10  1  0.462  0.891  0.640  1.0
  H  H11  1  0.538  0.391  0.360  1.0
  H  H12  1  0.988  0.065  0.612  1.0
  H  H13  1  0.012  0.565  0.388  1.0
  H  H14  1  0.488  0.065  0.888  1.0
  H  H15  1  0.512  0.565  0.112  1.0
  O  O16  1  0.727  0.854  0.316  1.0
  O  O17  1  0.077  0.099  0.508  1.0
  O  O18  1  0.931  0.201  0.093  1.0
  O  O19  1  0.069  0.701  0.907  1.0
  O  O20  1  0.923  0.599  0.492  1.0
  O  O21  1  0.569  0.701  0.593  1.0
  O  O22  1  0.577  0.099  0.992  1.0
  O  O23  1  0.423  0.599  0.008  1.0
  O  O24  1  0.606  0.513  0.306  1.0
  O  O25  1  0.394  0.013  0.694  1.0
  O  O26  1  0.894  0.013  0.806  1.0
  O  O27  1  0.106  0.513  0.194  1.0
  O  O28  1  0.773  0.354  0.816  1.0
  O  O29  1  0.273  0.354  0.684  1.0
  O  O30  1  0.431  0.201  0.407  1.0
  O  O31  1  0.227  0.854  0.184  1.0
[/CIF]
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