The material structure described by Na2CoCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 four equivalent Na(2)Cl6 octahedra, corners with two equivalent Co(1)Cl4 tetrahedra, edges with two equivalent Na(1)Cl6 octahedra, edges with two equivalent Na(2)Cl6 octahedra, and edges with two equivalent Co(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Na site, Na(2) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with four equivalent Na(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra, corners with four equivalent Co(1)Cl4 tetrahedra, edges with two equivalent Na(1)Cl6 octahedra, and  an edgeedge with one Co(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. Co(1) is bonded to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms to form CoCl4 tetrahedra that share corners with two equivalent Na(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra,  an edgeedge with one Na(2)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Co(1) atom. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Co(1) atom to form distorted corner-sharing ClNa3Co trigonal pyramids. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na2CoCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.339
_cell_length_b   8.037
_cell_length_c   13.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.827
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Na  Na1  1  0.500  0.000  0.500  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.500  0.500  1.0
  Na  Na4  1  0.017  0.750  0.271  1.0
  Na  Na5  1  0.517  0.250  0.229  1.0
  Na  Na6  1  0.983  0.250  0.729  1.0
  Na  Na7  1  0.483  0.750  0.771  1.0
  Co  Co8  1  0.594  0.750  0.091  1.0
  Co  Co9  1  0.906  0.750  0.591  1.0
  Co  Co10  1  0.406  0.250  0.909  1.0
  Co  Co11  1  0.094  0.250  0.409  1.0
  Cl  Cl12  1  0.756  0.973  0.666  1.0
  Cl  Cl13  1  0.244  0.473  0.334  1.0
  Cl  Cl14  1  0.744  0.527  0.166  1.0
  Cl  Cl15  1  0.760  0.250  0.909  1.0
  Cl  Cl16  1  0.240  0.750  0.091  1.0
  Cl  Cl17  1  0.740  0.250  0.409  1.0
  Cl  Cl18  1  0.233  0.250  0.563  1.0
  Cl  Cl19  1  0.260  0.750  0.591  1.0
  Cl  Cl20  1  0.767  0.750  0.437  1.0
  Cl  Cl21  1  0.267  0.250  0.063  1.0
  Cl  Cl22  1  0.756  0.527  0.666  1.0
  Cl  Cl23  1  0.733  0.750  0.937  1.0
  Cl  Cl24  1  0.744  0.973  0.166  1.0
  Cl  Cl25  1  0.244  0.027  0.334  1.0
  Cl  Cl26  1  0.256  0.473  0.834  1.0
  Cl  Cl27  1  0.256  0.027  0.834  1.0
[/CIF]
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The material structure described by Na2CoCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 four equivalent Na(2)Cl6 octahedra, corners with two equivalent Co(1)Cl4 tetrahedra, edges with two equivalent Na(1)Cl6 octahedra, edges with two equivalent Na(2)Cl6 octahedra, and edges with two equivalent Co(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Na site, Na(2) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with four equivalent Na(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra, corners with four equivalent Co(1)Cl4 tetrahedra, edges with two equivalent Na(1)Cl6 octahedra, and  an edgeedge with one Co(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. Co(1) is bonded to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms to form CoCl4 tetrahedra that share corners with two equivalent Na(1)Cl6 octahedra, corners with four equivalent Na(2)Cl6 octahedra,  an edgeedge with one Na(2)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Co(1) atom. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Co(1) atom to form distorted corner-sharing ClNa3Co trigonal pyramids. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Na2CoCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.339
_cell_length_b   8.037
_cell_length_c   13.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.827
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Na  Na1  1  0.500  0.000  0.500  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.500  0.500  1.0
  Na  Na4  1  0.017  0.750  0.271  1.0
  Na  Na5  1  0.517  0.250  0.229  1.0
  Na  Na6  1  0.983  0.250  0.729  1.0
  Na  Na7  1  0.483  0.750  0.771  1.0
  Co  Co8  1  0.594  0.750  0.091  1.0
  Co  Co9  1  0.906  0.750  0.591  1.0
  Co  Co10  1  0.406  0.250  0.909  1.0
  Co  Co11  1  0.094  0.250  0.409  1.0
  Cl  Cl12  1  0.756  0.973  0.666  1.0
  Cl  Cl13  1  0.244  0.473  0.334  1.0
  Cl  Cl14  1  0.744  0.527  0.166  1.0
  Cl  Cl15  1  0.760  0.250  0.909  1.0
  Cl  Cl16  1  0.240  0.750  0.091  1.0
  Cl  Cl17  1  0.740  0.250  0.409  1.0
  Cl  Cl18  1  0.233  0.250  0.563  1.0
  Cl  Cl19  1  0.260  0.750  0.591  1.0
  Cl  Cl20  1  0.767  0.750  0.437  1.0
  Cl  Cl21  1  0.267  0.250  0.063  1.0
  Cl  Cl22  1  0.756  0.527  0.666  1.0
  Cl  Cl23  1  0.733  0.750  0.937  1.0
  Cl  Cl24  1  0.744  0.973  0.166  1.0
  Cl  Cl25  1  0.244  0.027  0.334  1.0
  Cl  Cl26  1  0.256  0.473  0.834  1.0
  Cl  Cl27  1  0.256  0.027  0.834  1.0
[/CIF]
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