The material structure described by Li4Ni2P4H3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(3), and one O(4) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ni(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(3), one Ni(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one P(4), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Ni2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.976
_cell_length_b   7.563
_cell_length_c   8.173
_cell_angle_alpha   91.756
_cell_angle_beta   91.793
_cell_angle_gamma   101.353
_symmetry_Int_Tables_number   1
_cell_volume   301.196
_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  0.121  0.687  0.647  1.0
  Li  Li1  1  0.386  0.842  0.131  1.0
  Li  Li2  1  0.604  0.162  0.870  1.0
  Li  Li3  1  0.878  0.314  0.352  1.0
  Ni  Ni4  1  0.001  0.496  0.003  1.0
  Ni  Ni5  1  0.498  0.002  0.499  1.0
  P  P6  1  0.101  0.246  0.667  1.0
  P  P7  1  0.375  0.237  0.151  1.0
  P  P8  1  0.624  0.755  0.846  1.0
  P  P9  1  0.897  0.755  0.332  1.0
  H  H10  1  0.415  0.435  0.569  1.0
  H  H11  1  0.582  0.563  0.428  1.0
  H  H12  1  0.950  0.978  0.986  1.0
  O  O13  1  0.123  0.845  0.453  1.0
  O  O14  1  0.986  0.298  0.829  1.0
  O  O15  1  0.151  0.356  0.176  1.0
  O  O16  1  0.222  0.438  0.582  1.0
  O  O17  1  0.394  0.661  0.951  1.0
  O  O18  1  0.515  0.801  0.679  1.0
  O  O19  1  0.248  0.057  0.060  1.0
  O  O20  1  0.345  0.153  0.683  1.0
  O  O21  1  0.652  0.848  0.316  1.0
  O  O22  1  0.752  0.944  0.938  1.0
  O  O23  1  0.482  0.203  0.324  1.0
  O  O24  1  0.611  0.340  0.051  1.0
  O  O25  1  0.777  0.563  0.418  1.0
  O  O26  1  0.854  0.645  0.824  1.0
  O  O27  1  0.009  0.702  0.169  1.0
  O  O28  1  0.875  0.155  0.546  1.0
[/CIF]
.
The material structure described by Li4Ni2P4H3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(3), and one O(4) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ni(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(3), one Ni(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one P(4), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Ni2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.976
_cell_length_b   7.563
_cell_length_c   8.173
_cell_angle_alpha   91.756
_cell_angle_beta   91.793
_cell_angle_gamma   101.353
_symmetry_Int_Tables_number   1
_cell_volume   301.196
_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  0.121  0.687  0.647  1.0
  Li  Li1  1  0.386  0.842  0.131  1.0
  Li  Li2  1  0.604  0.162  0.870  1.0
  Li  Li3  1  0.878  0.314  0.352  1.0
  Ni  Ni4  1  0.001  0.496  0.003  1.0
  Ni  Ni5  1  0.498  0.002  0.499  1.0
  P  P6  1  0.101  0.246  0.667  1.0
  P  P7  1  0.375  0.237  0.151  1.0
  P  P8  1  0.624  0.755  0.846  1.0
  P  P9  1  0.897  0.755  0.332  1.0
  H  H10  1  0.415  0.435  0.569  1.0
  H  H11  1  0.582  0.563  0.428  1.0
  H  H12  1  0.950  0.978  0.986  1.0
  O  O13  1  0.123  0.845  0.453  1.0
  O  O14  1  0.986  0.298  0.829  1.0
  O  O15  1  0.151  0.356  0.176  1.0
  O  O16  1  0.222  0.438  0.582  1.0
  O  O17  1  0.394  0.661  0.951  1.0
  O  O18  1  0.515  0.801  0.679  1.0
  O  O19  1  0.248  0.057  0.060  1.0
  O  O20  1  0.345  0.153  0.683  1.0
  O  O21  1  0.652  0.848  0.316  1.0
  O  O22  1  0.752  0.944  0.938  1.0
  O  O23  1  0.482  0.203  0.324  1.0
  O  O24  1  0.611  0.340  0.051  1.0
  O  O25  1  0.777  0.563  0.418  1.0
  O  O26  1  0.854  0.645  0.824  1.0
  O  O27  1  0.009  0.702  0.169  1.0
  O  O28  1  0.875  0.155  0.546  1.0
[/CIF]
.