The material structure described by NaLaCr4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. La(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_NaLaCr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.282
_cell_length_c   7.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.454
_symmetry_Int_Tables_number   1
_cell_volume   210.012
_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
  Na  Na0  1  0.008  0.992  0.500  1.0
  La  La1  1  0.481  0.519  0.000  1.0
  Cr  Cr2  1  0.488  0.019  0.260  1.0
  Cr  Cr3  1  0.488  0.019  0.740  1.0
  Cr  Cr4  1  0.981  0.512  0.740  1.0
  Cr  Cr5  1  0.981  0.512  0.260  1.0
  O  O6  1  0.293  0.282  0.253  1.0
  O  O7  1  0.718  0.707  0.253  1.0
  O  O8  1  0.718  0.707  0.747  1.0
  O  O9  1  0.293  0.282  0.747  1.0
  O  O10  1  0.228  0.772  0.210  1.0
  O  O11  1  0.789  0.211  0.289  1.0
  O  O12  1  0.789  0.211  0.711  1.0
  O  O13  1  0.228  0.772  0.790  1.0
  O  O14  1  0.540  0.028  0.000  1.0
  O  O15  1  0.455  0.959  0.500  1.0
  O  O16  1  0.972  0.460  0.000  1.0
  O  O17  1  0.041  0.545  0.500  1.0
[/CIF]
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The material structure described by NaLaCr4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. La(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_NaLaCr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.282
_cell_length_c   7.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.454
_symmetry_Int_Tables_number   1
_cell_volume   210.012
_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
  Na  Na0  1  0.008  0.992  0.500  1.0
  La  La1  1  0.481  0.519  0.000  1.0
  Cr  Cr2  1  0.488  0.019  0.260  1.0
  Cr  Cr3  1  0.488  0.019  0.740  1.0
  Cr  Cr4  1  0.981  0.512  0.740  1.0
  Cr  Cr5  1  0.981  0.512  0.260  1.0
  O  O6  1  0.293  0.282  0.253  1.0
  O  O7  1  0.718  0.707  0.253  1.0
  O  O8  1  0.718  0.707  0.747  1.0
  O  O9  1  0.293  0.282  0.747  1.0
  O  O10  1  0.228  0.772  0.210  1.0
  O  O11  1  0.789  0.211  0.289  1.0
  O  O12  1  0.789  0.211  0.711  1.0
  O  O13  1  0.228  0.772  0.790  1.0
  O  O14  1  0.540  0.028  0.000  1.0
  O  O15  1  0.455  0.959  0.500  1.0
  O  O16  1  0.972  0.460  0.000  1.0
  O  O17  1  0.041  0.545  0.500  1.0
[/CIF]
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