53 lines
1.9 KiB
Plaintext
53 lines
1.9 KiB
Plaintext
#------------------------------------------------------------------------------
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# CIF (Crystallographic Information File) for Li3YCl6
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# Data source: Table S1 from the provided image.
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# Rietveld refinement result of the neutron diffraction pattern for the 450 °C-annealed sample.
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#------------------------------------------------------------------------------
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data_Li3YCl6
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_chemical_name_systematic 'Lithium Yttrium Chloride'
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_chemical_formula_sum 'Li3 Y1 Cl6'
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_chemical_formula_structural 'Li3YCl6'
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_symmetry_space_group_name_H-M 'P n m a'
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_symmetry_Int_Tables_number 62
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_symmetry_cell_setting orthorhombic
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loop_
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_symmetry_equiv_pos_as_xyz
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'x, y, z'
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'-x+1/2, y+1/2, -z+1/2'
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'-x, -y, -z'
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'x+1/2, -y+1/2, z+1/2'
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'-x, y+1/2, -z'
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'x-1/2, -y-1/2, z-1/2'
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'x, -y, z'
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'-x-1/2, y-1/2, -z-1/2'
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_cell_length_a 12.92765(13)
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_cell_length_b 11.19444(10)
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_cell_length_c 6.04000(12)
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_cell_angle_alpha 90.0
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_cell_angle_beta 90.0
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_cell_angle_gamma 90.0
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_cell_volume 874.15
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_cell_formula_units_Z 4
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loop_
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_Wyckoff_symbol
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_atom_site_U_iso_or_equiv
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Li1 Li 0.11730(7) 0.09640(7) 0.04860(10) 0.750(13) 8d 4.579(2)
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Li2 Li 0.13270(9) 0.07900(10) 0.48600(2) 0.750(19) 8d 9.554(4)
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Cl1 Cl 0.21726(7) 0.58920(7) 0.26362(11) 1.0 8d 0.797(17)
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Cl2 Cl 0.45948(8) 0.08259(8) 0.23831(13) 1.0 8d 1.548(2)
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Cl3 Cl 0.04505(10) 0.25000 0.74110(2) 1.0 4c 1.848(3)
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Cl4 Cl 0.20205(9) 0.25000 0.24970(2) 1.0 4c 0.561(2)
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Y1 Y 0.37529(10) 0.25000 0.01870(3) 1.0 4c 1.121(17)
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#------------------------------------------------------------------------------ |