The material structure described by Na3HoCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Ho(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Ho(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form HoCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Ho(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Ho(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), and one Ho(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3HoCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.805
_cell_length_b   7.235
_cell_length_c   10.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.849
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.210
_cell_formula_units_Z   2
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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.975  0.922  0.260  1.0
  Na  Na3  1  0.525  0.422  0.240  1.0
  Na  Na4  1  0.025  0.078  0.740  1.0
  Na  Na5  1  0.475  0.578  0.760  1.0
  Ho  Ho6  1  0.000  0.500  0.000  1.0
  Ho  Ho7  1  0.500  0.000  0.500  1.0
  Cl  Cl8  1  0.140  0.565  0.240  1.0
  Cl  Cl9  1  0.360  0.065  0.260  1.0
  Cl  Cl10  1  0.860  0.435  0.760  1.0
  Cl  Cl11  1  0.640  0.935  0.740  1.0
  Cl  Cl12  1  0.169  0.806  0.921  1.0
  Cl  Cl13  1  0.331  0.306  0.579  1.0
  Cl  Cl14  1  0.831  0.194  0.079  1.0
  Cl  Cl15  1  0.669  0.694  0.421  1.0
  Cl  Cl16  1  0.316  0.320  0.935  1.0
  Cl  Cl17  1  0.184  0.820  0.565  1.0
  Cl  Cl18  1  0.684  0.680  0.065  1.0
  Cl  Cl19  1  0.816  0.180  0.435  1.0
[/CIF]
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The material structure described by Na3HoCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Ho(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Ho(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form HoCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Ho(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Ho(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), and one Ho(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3HoCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.805
_cell_length_b   7.235
_cell_length_c   10.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.849
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.210
_cell_formula_units_Z   2
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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.975  0.922  0.260  1.0
  Na  Na3  1  0.525  0.422  0.240  1.0
  Na  Na4  1  0.025  0.078  0.740  1.0
  Na  Na5  1  0.475  0.578  0.760  1.0
  Ho  Ho6  1  0.000  0.500  0.000  1.0
  Ho  Ho7  1  0.500  0.000  0.500  1.0
  Cl  Cl8  1  0.140  0.565  0.240  1.0
  Cl  Cl9  1  0.360  0.065  0.260  1.0
  Cl  Cl10  1  0.860  0.435  0.760  1.0
  Cl  Cl11  1  0.640  0.935  0.740  1.0
  Cl  Cl12  1  0.169  0.806  0.921  1.0
  Cl  Cl13  1  0.331  0.306  0.579  1.0
  Cl  Cl14  1  0.831  0.194  0.079  1.0
  Cl  Cl15  1  0.669  0.694  0.421  1.0
  Cl  Cl16  1  0.316  0.320  0.935  1.0
  Cl  Cl17  1  0.184  0.820  0.565  1.0
  Cl  Cl18  1  0.684  0.680  0.065  1.0
  Cl  Cl19  1  0.816  0.180  0.435  1.0
[/CIF]
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