The material described by Li2Ni12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent P(3) atoms. In the second Li site, Li(2) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(1), and six equivalent P(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Li(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Ni site, Ni(2) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form distorted NiP4 tetrahedra that share corners with two equivalent Ni(3)LiP4 tetrahedra, corners with four equivalent Ni(2)P4 tetrahedra, and edges with two equivalent Ni(3)LiP4 tetrahedra. In the third Ni site, Ni(3) is bonded to one Li(2), two equivalent P(2), and two equivalent P(3) atoms to form distorted NiLiP4 tetrahedra that share corners with two equivalent Ni(2)P4 tetrahedra, corners with six equivalent Ni(3)LiP4 tetrahedra, and edges with two equivalent Ni(2)P4 tetrahedra. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(2) and six equivalent Ni(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Li(2), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Li2Ni12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.927
_cell_length_b   8.928
_cell_length_c   3.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   242.536
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.333  0.667  0.500  1.0
  Ni  Ni2  1  0.102  0.394  1.000  1.0
  Ni  Ni3  1  0.292  0.898  1.000  1.0
  Ni  Ni4  1  0.606  0.708  1.000  1.0
  Ni  Ni5  1  0.825  0.611  0.000  1.0
  Ni  Ni6  1  0.785  0.174  1.000  1.0
  Ni  Ni7  1  0.390  0.215  0.000  1.0
  Ni  Ni8  1  0.050  0.768  0.500  1.0
  Ni  Ni9  1  0.717  0.950  0.500  1.0
  Ni  Ni10  1  0.232  0.282  0.500  1.0
  Ni  Ni11  1  0.887  0.426  0.500  1.0
  Ni  Ni12  1  0.540  0.113  0.500  1.0
  Ni  Ni13  1  0.574  0.460  0.500  1.0
  P  P14  1  0.667  0.333  1.000  1.0
  P  P15  1  0.085  0.628  1.000  1.0
  P  P16  1  0.543  0.915  1.000  1.0
  P  P17  1  0.372  0.457  1.000  1.0
  P  P18  1  0.787  0.747  0.500  1.0
  P  P19  1  0.960  0.213  0.500  1.0
  P  P20  1  0.253  0.040  0.500  1.0
[/CIF]
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The material described by Li2Ni12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent P(3) atoms. In the second Li site, Li(2) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(1), and six equivalent P(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Li(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Ni site, Ni(2) is bonded to one P(1), one P(2), and two equivalent P(3) atoms to form distorted NiP4 tetrahedra that share corners with two equivalent Ni(3)LiP4 tetrahedra, corners with four equivalent Ni(2)P4 tetrahedra, and edges with two equivalent Ni(3)LiP4 tetrahedra. In the third Ni site, Ni(3) is bonded to one Li(2), two equivalent P(2), and two equivalent P(3) atoms to form distorted NiLiP4 tetrahedra that share corners with two equivalent Ni(2)P4 tetrahedra, corners with six equivalent Ni(3)LiP4 tetrahedra, and edges with two equivalent Ni(2)P4 tetrahedra. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(2) and six equivalent Ni(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Li(2), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Li2Ni12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.927
_cell_length_b   8.928
_cell_length_c   3.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   242.536
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.333  0.667  0.500  1.0
  Ni  Ni2  1  0.102  0.394  1.000  1.0
  Ni  Ni3  1  0.292  0.898  1.000  1.0
  Ni  Ni4  1  0.606  0.708  1.000  1.0
  Ni  Ni5  1  0.825  0.611  0.000  1.0
  Ni  Ni6  1  0.785  0.174  1.000  1.0
  Ni  Ni7  1  0.390  0.215  0.000  1.0
  Ni  Ni8  1  0.050  0.768  0.500  1.0
  Ni  Ni9  1  0.717  0.950  0.500  1.0
  Ni  Ni10  1  0.232  0.282  0.500  1.0
  Ni  Ni11  1  0.887  0.426  0.500  1.0
  Ni  Ni12  1  0.540  0.113  0.500  1.0
  Ni  Ni13  1  0.574  0.460  0.500  1.0
  P  P14  1  0.667  0.333  1.000  1.0
  P  P15  1  0.085  0.628  1.000  1.0
  P  P16  1  0.543  0.915  1.000  1.0
  P  P17  1  0.372  0.457  1.000  1.0
  P  P18  1  0.787  0.747  0.500  1.0
  P  P19  1  0.960  0.213  0.500  1.0
  P  P20  1  0.253  0.040  0.500  1.0
[/CIF]
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