The material structure described by ZrCo3B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 20-coordinate geometry to one Zr(1), one Zr(2), three equivalent Co(2), nine equivalent Co(1), and six equivalent B(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Zr(1), six equivalent Co(1), and six equivalent Co(2) atoms to form distorted corner-sharing ZrZr2Co12 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Zr(2), three equivalent Zr(1), and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Co(2), four equivalent Co(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   94.636
_cell_angle_beta   94.638
_cell_angle_gamma   94.638
_symmetry_Int_Tables_number   1
_cell_volume   180.813
_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
  Zr  Zr0  1  0.330  0.330  0.330  1.0
  Zr  Zr1  1  0.670  0.670  0.670  1.0
  Zr  Zr2  1  1.000  1.000  0.000  1.0
  Co  Co3  1  0.693  0.693  0.196  1.0
  Co  Co4  1  0.307  0.307  0.804  1.0
  Co  Co5  1  0.307  0.804  0.307  1.0
  Co  Co6  1  0.196  0.693  0.693  1.0
  Co  Co7  1  0.693  0.196  0.693  1.0
  Co  Co8  1  0.000  1.000  0.500  1.0
  Co  Co9  1  0.804  0.307  0.307  1.0
  Co  Co10  1  1.000  0.500  0.000  1.0
  Co  Co11  1  0.500  1.000  0.000  1.0
  B  B12  1  0.375  0.625  1.000  1.0
  B  B13  1  1.000  0.625  0.375  1.0
  B  B14  1  0.000  0.375  0.625  1.0
  B  B15  1  0.625  0.375  0.000  1.0
  B  B16  1  0.625  0.000  0.375  1.0
  B  B17  1  0.375  1.000  0.625  1.0
[/CIF]
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The material structure described by ZrCo3B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 20-coordinate geometry to one Zr(1), one Zr(2), three equivalent Co(2), nine equivalent Co(1), and six equivalent B(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Zr(1), six equivalent Co(1), and six equivalent Co(2) atoms to form distorted corner-sharing ZrZr2Co12 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Zr(2), three equivalent Zr(1), and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Co(2), four equivalent Co(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   94.636
_cell_angle_beta   94.638
_cell_angle_gamma   94.638
_symmetry_Int_Tables_number   1
_cell_volume   180.813
_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
  Zr  Zr0  1  0.330  0.330  0.330  1.0
  Zr  Zr1  1  0.670  0.670  0.670  1.0
  Zr  Zr2  1  1.000  1.000  0.000  1.0
  Co  Co3  1  0.693  0.693  0.196  1.0
  Co  Co4  1  0.307  0.307  0.804  1.0
  Co  Co5  1  0.307  0.804  0.307  1.0
  Co  Co6  1  0.196  0.693  0.693  1.0
  Co  Co7  1  0.693  0.196  0.693  1.0
  Co  Co8  1  0.000  1.000  0.500  1.0
  Co  Co9  1  0.804  0.307  0.307  1.0
  Co  Co10  1  1.000  0.500  0.000  1.0
  Co  Co11  1  0.500  1.000  0.000  1.0
  B  B12  1  0.375  0.625  1.000  1.0
  B  B13  1  1.000  0.625  0.375  1.0
  B  B14  1  0.000  0.375  0.625  1.0
  B  B15  1  0.625  0.375  0.000  1.0
  B  B16  1  0.625  0.000  0.375  1.0
  B  B17  1  0.375  1.000  0.625  1.0
[/CIF]
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