The material structure described by Li4Ni7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(14), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(14), two equivalent O(4), and two equivalent O(8) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-75°. In the second Ni site, Ni(2) is bonded to one O(1), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-75°. In the third Ni site, Ni(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  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. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-69°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(2), one Ni(4), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Ni(3), one Ni(4), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(4), and one P(1) atom to form distorted corner-sharing OLiNi2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Ni(1), one Ni(3), and one P(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one Ni(1), one Ni(2), and one P(4) atom to form distorted corner-sharing OLiNi2P tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Ni(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Ni7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.767
_cell_length_b   8.767
_cell_length_c   6.413
_cell_angle_alpha   81.207
_cell_angle_beta   81.207
_cell_angle_gamma   105.021
_symmetry_Int_Tables_number   1
_cell_volume   460.834
_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  0.732  0.732  0.536  1.0
  Li  Li1  1  0.537  0.253  0.530  1.0
  Li  Li2  1  0.253  0.537  0.530  1.0
  Li  Li3  1  0.058  0.058  0.505  1.0
  Ni  Ni4  1  0.979  0.364  0.184  1.0
  Ni  Ni5  1  0.364  0.979  0.184  1.0
  Ni  Ni6  1  0.623  0.375  0.999  1.0
  Ni  Ni7  1  0.375  0.623  0.999  1.0
  Ni  Ni8  1  1.000  1.000  0.003  1.0
  Ni  Ni9  1  0.643  0.017  0.816  1.0
  Ni  Ni10  1  0.017  0.643  0.816  1.0
  P  P11  1  0.903  0.285  0.712  1.0
  P  P12  1  0.285  0.903  0.712  1.0
  P  P13  1  0.685  0.685  0.047  1.0
  P  P14  1  0.309  0.309  0.955  1.0
  P  P15  1  0.716  0.091  0.286  1.0
  P  P16  1  0.091  0.716  0.286  1.0
  O  O17  1  0.778  0.601  0.891  1.0
  O  O18  1  0.601  0.778  0.891  1.0
  O  O19  1  0.791  0.791  0.168  1.0
  O  O20  1  0.393  0.977  0.862  1.0
  O  O21  1  0.977  0.393  0.862  1.0
  O  O22  1  0.100  0.892  0.776  1.0
  O  O23  1  0.892  0.100  0.776  1.0
  O  O24  1  0.718  0.279  0.736  1.0
  O  O25  1  0.279  0.718  0.736  1.0
  O  O26  1  0.544  0.544  0.194  1.0
  O  O27  1  0.443  0.443  0.784  1.0
  O  O28  1  0.115  0.903  0.217  1.0
  O  O29  1  0.903  0.115  0.217  1.0
  O  O30  1  0.706  0.271  0.271  1.0
  O  O31  1  0.271  0.706  0.271  1.0
  O  O32  1  0.661  0.985  0.511  1.0
  O  O33  1  0.985  0.661  0.511  1.0
  O  O34  1  0.195  0.195  0.852  1.0
  O  O35  1  0.610  0.015  0.135  1.0
  O  O36  1  0.015  0.610  0.135  1.0
  O  O37  1  0.402  0.220  0.099  1.0
  O  O38  1  0.220  0.402  0.099  1.0
  O  O39  1  0.346  0.013  0.489  1.0
  O  O40  1  0.013  0.346  0.489  1.0
[/CIF]
.
The material structure described by Li4Ni7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(14), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(14), two equivalent O(4), and two equivalent O(8) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-75°. In the second Ni site, Ni(2) is bonded to one O(1), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-75°. In the third Ni site, Ni(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  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. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-69°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ni(2), one Ni(4), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Ni(3), one Ni(4), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(4), and one P(1) atom to form distorted corner-sharing OLiNi2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Ni(1), one Ni(3), and one P(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one Ni(1), one Ni(2), and one P(4) atom to form distorted corner-sharing OLiNi2P tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Ni(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Ni7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.767
_cell_length_b   8.767
_cell_length_c   6.413
_cell_angle_alpha   81.207
_cell_angle_beta   81.207
_cell_angle_gamma   105.021
_symmetry_Int_Tables_number   1
_cell_volume   460.834
_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  0.732  0.732  0.536  1.0
  Li  Li1  1  0.537  0.253  0.530  1.0
  Li  Li2  1  0.253  0.537  0.530  1.0
  Li  Li3  1  0.058  0.058  0.505  1.0
  Ni  Ni4  1  0.979  0.364  0.184  1.0
  Ni  Ni5  1  0.364  0.979  0.184  1.0
  Ni  Ni6  1  0.623  0.375  0.999  1.0
  Ni  Ni7  1  0.375  0.623  0.999  1.0
  Ni  Ni8  1  1.000  1.000  0.003  1.0
  Ni  Ni9  1  0.643  0.017  0.816  1.0
  Ni  Ni10  1  0.017  0.643  0.816  1.0
  P  P11  1  0.903  0.285  0.712  1.0
  P  P12  1  0.285  0.903  0.712  1.0
  P  P13  1  0.685  0.685  0.047  1.0
  P  P14  1  0.309  0.309  0.955  1.0
  P  P15  1  0.716  0.091  0.286  1.0
  P  P16  1  0.091  0.716  0.286  1.0
  O  O17  1  0.778  0.601  0.891  1.0
  O  O18  1  0.601  0.778  0.891  1.0
  O  O19  1  0.791  0.791  0.168  1.0
  O  O20  1  0.393  0.977  0.862  1.0
  O  O21  1  0.977  0.393  0.862  1.0
  O  O22  1  0.100  0.892  0.776  1.0
  O  O23  1  0.892  0.100  0.776  1.0
  O  O24  1  0.718  0.279  0.736  1.0
  O  O25  1  0.279  0.718  0.736  1.0
  O  O26  1  0.544  0.544  0.194  1.0
  O  O27  1  0.443  0.443  0.784  1.0
  O  O28  1  0.115  0.903  0.217  1.0
  O  O29  1  0.903  0.115  0.217  1.0
  O  O30  1  0.706  0.271  0.271  1.0
  O  O31  1  0.271  0.706  0.271  1.0
  O  O32  1  0.661  0.985  0.511  1.0
  O  O33  1  0.985  0.661  0.511  1.0
  O  O34  1  0.195  0.195  0.852  1.0
  O  O35  1  0.610  0.015  0.135  1.0
  O  O36  1  0.015  0.610  0.135  1.0
  O  O37  1  0.402  0.220  0.099  1.0
  O  O38  1  0.220  0.402  0.099  1.0
  O  O39  1  0.346  0.013  0.489  1.0
  O  O40  1  0.013  0.346  0.489  1.0
[/CIF]
.