Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~ by Rietveld refinement of X-ray powder diffraction data
Yang, J.; Acta Crystallographica Section B 64 (2008) 281–286; doi:10.1107/S0108768108005739

data_2104127
_publ_section_title
;
 Structural analysis of perovskite LaCr~1{-~<i>x</i>}Ni~<i>x~</i>O~3~
 by Rietveld refinement of X-ray powder diffraction data
;
_journal_coeditor_code           BP5009
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              281
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768108005739
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Cr0.2 La1 Ni0.8 O3'
_chemical_formula_structural     'Cr0.2 La1 Ni0.8 O3'
_chemical_formula_sum            'Cr0.2 La Ni0.8 O3'
_chemical_formula_weight         244.26
_chemical_name_common            'Lanthanum Chromium Nickel trioxide'
_space_group_crystal_system      hexagonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4809(3)
_cell_length_b                   5.4809(3)
_cell_length_c                   13.2070(5)
_cell_measurement_temperature    298
_cell_volume                     343.59(3)
_computing_cell_refinement       'X'Pert PRO MPD(Philips, 2003)'
_computing_data_collection       'X'Pert PRO MPD(Philips, 2003)'
_computing_data_reduction        'X'Pert PRO MPD(Philips, 2003)'
_computing_molecular_graphics    'Rietica (Hunter, 1997)'
_computing_structure_refinement  'Rietica (Hunter, 1997)'
_computing_structure_solution    'Rietica (Hunter, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measurement_device_type  'Philips X'Pert PRO'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Philips high intensity ceramic sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_theta_full        80
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.082
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   0.0195
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bp5009.cif
_cod_data_source_block           LaCr0.2Ni0.8O3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group_crystal_system' value 'Hexagonal' changed to
'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        343.586(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr0.2 La1 Ni0.8 O3'
_cod_database_code               2104127