The material described by ErNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Ni(2) and nine equivalent Ni(1) atoms. In the second Er site, Er(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(3) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form distorted NiEr5Ni7 cuboctahedra that share corners with two equivalent Ni(2)Er6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Er5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Er5Ni7 cuboctahedra, faces with three equivalent Ni(2)Er6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Er5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Er(1) and six equivalent Ni(1) atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Er5Ni7 cuboctahedra, edges with six equivalent Ni(2)Er6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Er5Ni7 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_ErNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.461
_cell_length_b   8.461
_cell_length_c   8.461
_cell_angle_alpha   33.609
_cell_angle_beta   33.609
_cell_angle_gamma   33.609
_symmetry_Int_Tables_number   1
_cell_volume   165.291
_cell_formula_units_Z   3
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
  Er  Er0  1  0.861  0.861  0.861  1.0
  Er  Er1  1  0.139  0.139  0.139  1.0
  Er  Er2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.417  0.417  0.920  1.0
  Ni  Ni4  1  0.417  0.920  0.417  1.0
  Ni  Ni5  1  0.920  0.417  0.417  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.333  0.333  0.333  1.0
  Ni  Ni8  1  0.667  0.667  0.667  1.0
  Ni  Ni9  1  0.583  0.080  0.583  1.0
  Ni  Ni10  1  0.583  0.583  0.080  1.0
  Ni  Ni11  1  0.080  0.583  0.583  1.0
[/CIF]
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The material described by ErNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Ni(2) and nine equivalent Ni(1) atoms. In the second Er site, Er(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(3) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form distorted NiEr5Ni7 cuboctahedra that share corners with two equivalent Ni(2)Er6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Er5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Er5Ni7 cuboctahedra, faces with three equivalent Ni(2)Er6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Er5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Er(1) and six equivalent Ni(1) atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Er5Ni7 cuboctahedra, edges with six equivalent Ni(2)Er6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Er5Ni7 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_ErNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.461
_cell_length_b   8.461
_cell_length_c   8.461
_cell_angle_alpha   33.609
_cell_angle_beta   33.609
_cell_angle_gamma   33.609
_symmetry_Int_Tables_number   1
_cell_volume   165.291
_cell_formula_units_Z   3
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
  Er  Er0  1  0.861  0.861  0.861  1.0
  Er  Er1  1  0.139  0.139  0.139  1.0
  Er  Er2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.417  0.417  0.920  1.0
  Ni  Ni4  1  0.417  0.920  0.417  1.0
  Ni  Ni5  1  0.920  0.417  0.417  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.333  0.333  0.333  1.0
  Ni  Ni8  1  0.667  0.667  0.667  1.0
  Ni  Ni9  1  0.583  0.080  0.583  1.0
  Ni  Ni10  1  0.583  0.583  0.080  1.0
  Ni  Ni11  1  0.080  0.583  0.583  1.0
[/CIF]
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