The material structure described by Ca5Ni9P7 crystallizes in the hexagonal P-6 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(1), and six equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to three equivalent Ni(1), six equivalent Ni(2), and six equivalent P(2) atoms. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one P(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), two equivalent Ni(3), two equivalent P(1), and two equivalent P(2) atoms. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one Ni(3), two equivalent P(1), and two equivalent P(2) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Ca(1), four equivalent Ca(3), one Ni(2), two equivalent Ni(1), one P(2), one P(3), and two equivalent P(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Ca(3) and three equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Ni9P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   9.625
_cell_length_c   9.625
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.298
_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
  Ca  Ca0  1  0.000  0.667  0.333  1.0
  Ca  Ca1  1  0.500  0.333  0.667  1.0
  Ca  Ca2  1  0.500  0.769  0.889  1.0
  Ca  Ca3  1  0.500  0.121  0.231  1.0
  Ca  Ca4  1  0.500  0.111  0.879  1.0
  Ni  Ni5  1  0.500  0.942  0.395  1.0
  Ni  Ni6  1  0.500  0.453  0.058  1.0
  Ni  Ni7  1  0.500  0.605  0.547  1.0
  Ni  Ni8  1  0.000  0.573  0.951  1.0
  Ni  Ni9  1  0.000  0.378  0.427  1.0
  Ni  Ni10  1  0.000  0.049  0.622  1.0
  Ni  Ni11  1  0.000  0.866  0.170  1.0
  Ni  Ni12  1  0.000  0.304  0.134  1.0
  Ni  Ni13  1  0.000  0.830  0.696  1.0
  P  P14  1  0.500  0.715  0.140  1.0
  P  P15  1  0.500  0.425  0.285  1.0
  P  P16  1  0.500  0.860  0.575  1.0
  P  P17  1  0.000  0.578  0.672  1.0
  P  P18  1  0.000  0.094  0.422  1.0
  P  P19  1  0.000  0.328  0.906  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ca5Ni9P7 crystallizes in the hexagonal P-6 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), six equivalent Ni(1), and six equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to three equivalent Ni(1), six equivalent Ni(2), and six equivalent P(2) atoms. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one P(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), two equivalent Ni(3), two equivalent P(1), and two equivalent P(2) atoms. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one Ni(3), two equivalent P(1), and two equivalent P(2) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Ca(1), four equivalent Ca(3), one Ni(2), two equivalent Ni(1), one P(2), one P(3), and two equivalent P(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Ca(3) and three equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Ni9P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   9.625
_cell_length_c   9.625
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.298
_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
  Ca  Ca0  1  0.000  0.667  0.333  1.0
  Ca  Ca1  1  0.500  0.333  0.667  1.0
  Ca  Ca2  1  0.500  0.769  0.889  1.0
  Ca  Ca3  1  0.500  0.121  0.231  1.0
  Ca  Ca4  1  0.500  0.111  0.879  1.0
  Ni  Ni5  1  0.500  0.942  0.395  1.0
  Ni  Ni6  1  0.500  0.453  0.058  1.0
  Ni  Ni7  1  0.500  0.605  0.547  1.0
  Ni  Ni8  1  0.000  0.573  0.951  1.0
  Ni  Ni9  1  0.000  0.378  0.427  1.0
  Ni  Ni10  1  0.000  0.049  0.622  1.0
  Ni  Ni11  1  0.000  0.866  0.170  1.0
  Ni  Ni12  1  0.000  0.304  0.134  1.0
  Ni  Ni13  1  0.000  0.830  0.696  1.0
  P  P14  1  0.500  0.715  0.140  1.0
  P  P15  1  0.500  0.425  0.285  1.0
  P  P16  1  0.500  0.860  0.575  1.0
  P  P17  1  0.000  0.578  0.672  1.0
  P  P18  1  0.000  0.094  0.422  1.0
  P  P19  1  0.000  0.328  0.906  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
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