The material described by Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to four equivalent Ni(2) and twelve equivalent Ni(1) atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent Ca(1)Ni16 tetrahedra and faces with four equivalent Ni(3)Ni12 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1), one Ni(3), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to one Ca(1) and three equivalent B(1) atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. In the third Ni site, Ni(3) is bonded to twelve equivalent Ni(1) atoms to form NiNi12 cuboctahedra that share faces with eight equivalent Ca(1)Ni16 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.551
_cell_length_b   7.551
_cell_length_c   7.551
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   304.462
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.335  1.0
  Ni  Ni3  1  0.665  0.000  0.335  1.0
  Ni  Ni4  1  0.000  0.665  0.335  1.0
  Ni  Ni5  1  0.665  0.335  0.000  1.0
  Ni  Ni6  1  0.000  0.335  0.000  1.0
  Ni  Ni7  1  0.000  0.335  0.665  1.0
  Ni  Ni8  1  0.335  0.665  0.000  1.0
  Ni  Ni9  1  0.335  0.000  0.665  1.0
  Ni  Ni10  1  0.335  0.000  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.665  1.0
  Ni  Ni12  1  0.000  0.665  0.000  1.0
  Ni  Ni13  1  0.665  0.000  0.000  1.0
  Ni  Ni14  1  0.612  0.612  0.164  1.0
  Ni  Ni15  1  0.612  0.164  0.612  1.0
  Ni  Ni16  1  0.164  0.612  0.612  1.0
  Ni  Ni17  1  0.612  0.612  0.612  1.0
  Ni  Ni18  1  0.388  0.388  0.836  1.0
  Ni  Ni19  1  0.388  0.836  0.388  1.0
  Ni  Ni20  1  0.836  0.388  0.388  1.0
  Ni  Ni21  1  0.388  0.388  0.388  1.0
  Ni  Ni22  1  0.000  0.000  0.000  1.0
  B  B23  1  0.728  0.728  0.272  1.0
  B  B24  1  0.272  0.728  0.272  1.0
  B  B25  1  0.728  0.272  0.272  1.0
  B  B26  1  0.272  0.272  0.728  1.0
  B  B27  1  0.728  0.272  0.728  1.0
  B  B28  1  0.272  0.728  0.728  1.0
[/CIF]
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The material described by Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to four equivalent Ni(2) and twelve equivalent Ni(1) atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent Ca(1)Ni16 tetrahedra and faces with four equivalent Ni(3)Ni12 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1), one Ni(3), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to one Ca(1) and three equivalent B(1) atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. In the third Ni site, Ni(3) is bonded to twelve equivalent Ni(1) atoms to form NiNi12 cuboctahedra that share faces with eight equivalent Ca(1)Ni16 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.551
_cell_length_b   7.551
_cell_length_c   7.551
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   304.462
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.335  1.0
  Ni  Ni3  1  0.665  0.000  0.335  1.0
  Ni  Ni4  1  0.000  0.665  0.335  1.0
  Ni  Ni5  1  0.665  0.335  0.000  1.0
  Ni  Ni6  1  0.000  0.335  0.000  1.0
  Ni  Ni7  1  0.000  0.335  0.665  1.0
  Ni  Ni8  1  0.335  0.665  0.000  1.0
  Ni  Ni9  1  0.335  0.000  0.665  1.0
  Ni  Ni10  1  0.335  0.000  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.665  1.0
  Ni  Ni12  1  0.000  0.665  0.000  1.0
  Ni  Ni13  1  0.665  0.000  0.000  1.0
  Ni  Ni14  1  0.612  0.612  0.164  1.0
  Ni  Ni15  1  0.612  0.164  0.612  1.0
  Ni  Ni16  1  0.164  0.612  0.612  1.0
  Ni  Ni17  1  0.612  0.612  0.612  1.0
  Ni  Ni18  1  0.388  0.388  0.836  1.0
  Ni  Ni19  1  0.388  0.836  0.388  1.0
  Ni  Ni20  1  0.836  0.388  0.388  1.0
  Ni  Ni21  1  0.388  0.388  0.388  1.0
  Ni  Ni22  1  0.000  0.000  0.000  1.0
  B  B23  1  0.728  0.728  0.272  1.0
  B  B24  1  0.272  0.728  0.272  1.0
  B  B25  1  0.728  0.272  0.272  1.0
  B  B26  1  0.272  0.272  0.728  1.0
  B  B27  1  0.728  0.272  0.728  1.0
  B  B28  1  0.272  0.728  0.728  1.0
[/CIF]
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