The material described by Li4Ni(PO3)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(18), one O(2), one O(4), and one O(5) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(12), one O(14), one O(15), and one O(4) atom. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(15), one O(17), and one O(2) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(18), and one O(2) atom. Ni(1) is bonded to one O(1), one O(17), one O(5), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Li(3)O5 square pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the fifth P site, P(5) is bonded to one O(10), one O(12), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(13), one O(15), one O(16), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(5) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one P(6) atom. is represented by the CIF card [CIF]
data_Li4Ni(PO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   7.468
_cell_length_c   7.603
_cell_angle_alpha   105.777
_cell_angle_beta   99.501
_cell_angle_gamma   114.415
_symmetry_Int_Tables_number   1
_cell_volume   344.749
_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  0.640  0.461  0.857  1.0
  Li  Li1  1  0.523  0.988  0.455  1.0
  Li  Li2  1  0.372  0.558  0.159  1.0
  Li  Li3  1  0.771  0.927  0.114  1.0
  Ni  Ni4  1  0.225  0.077  0.841  1.0
  P  P5  1  0.971  0.303  0.766  1.0
  P  P6  1  0.329  0.682  0.793  1.0
  P  P7  1  0.220  0.275  0.515  1.0
  P  P8  1  0.792  0.732  0.499  1.0
  P  P9  1  0.661  0.315  0.218  1.0
  P  P10  1  0.015  0.688  0.219  1.0
  O  O11  1  0.099  0.268  0.919  1.0
  O  O12  1  0.491  0.683  0.945  1.0
  O  O13  1  0.095  0.554  0.809  1.0
  O  O14  1  0.743  0.237  0.738  1.0
  O  O15  1  0.353  0.231  0.657  1.0
  O  O16  1  0.994  0.203  0.559  1.0
  O  O17  1  0.349  0.885  0.779  1.0
  O  O18  1  0.887  0.835  0.714  1.0
  O  O19  1  0.313  0.532  0.585  1.0
  O  O20  1  0.693  0.475  0.429  1.0
  O  O21  1  0.181  0.187  0.305  1.0
  O  O22  1  0.638  0.113  0.236  1.0
  O  O23  1  0.996  0.799  0.424  1.0
  O  O24  1  0.630  0.773  0.394  1.0
  O  O25  1  0.243  0.747  0.250  1.0
  O  O26  1  0.890  0.437  0.191  1.0
  O  O27  1  0.497  0.315  0.066  1.0
  O  O28  1  0.889  0.720  0.066  1.0
[/CIF]
.
The material described by Li4Ni(PO3)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(18), one O(2), one O(4), and one O(5) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(12), one O(14), one O(15), and one O(4) atom. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(15), one O(17), and one O(2) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(18), and one O(2) atom. Ni(1) is bonded to one O(1), one O(17), one O(5), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Li(3)O5 square pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the fifth P site, P(5) is bonded to one O(10), one O(12), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(13), one O(15), one O(16), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(5) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one P(6) atom. is represented by the CIF card [CIF]
data_Li4Ni(PO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.306
_cell_length_b   7.468
_cell_length_c   7.603
_cell_angle_alpha   105.777
_cell_angle_beta   99.501
_cell_angle_gamma   114.415
_symmetry_Int_Tables_number   1
_cell_volume   344.749
_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  0.640  0.461  0.857  1.0
  Li  Li1  1  0.523  0.988  0.455  1.0
  Li  Li2  1  0.372  0.558  0.159  1.0
  Li  Li3  1  0.771  0.927  0.114  1.0
  Ni  Ni4  1  0.225  0.077  0.841  1.0
  P  P5  1  0.971  0.303  0.766  1.0
  P  P6  1  0.329  0.682  0.793  1.0
  P  P7  1  0.220  0.275  0.515  1.0
  P  P8  1  0.792  0.732  0.499  1.0
  P  P9  1  0.661  0.315  0.218  1.0
  P  P10  1  0.015  0.688  0.219  1.0
  O  O11  1  0.099  0.268  0.919  1.0
  O  O12  1  0.491  0.683  0.945  1.0
  O  O13  1  0.095  0.554  0.809  1.0
  O  O14  1  0.743  0.237  0.738  1.0
  O  O15  1  0.353  0.231  0.657  1.0
  O  O16  1  0.994  0.203  0.559  1.0
  O  O17  1  0.349  0.885  0.779  1.0
  O  O18  1  0.887  0.835  0.714  1.0
  O  O19  1  0.313  0.532  0.585  1.0
  O  O20  1  0.693  0.475  0.429  1.0
  O  O21  1  0.181  0.187  0.305  1.0
  O  O22  1  0.638  0.113  0.236  1.0
  O  O23  1  0.996  0.799  0.424  1.0
  O  O24  1  0.630  0.773  0.394  1.0
  O  O25  1  0.243  0.747  0.250  1.0
  O  O26  1  0.890  0.437  0.191  1.0
  O  O27  1  0.497  0.315  0.066  1.0
  O  O28  1  0.889  0.720  0.066  1.0
[/CIF]
.