La(Ni~2/3~Nb~1/3~)O~3~ by neutron powder diffraction
Tolchard, Julian R.; Fontaine, Marie-Laure; Grande, Tor; Acta Crystallographica Section C 65 (2009) i11–i13; doi:10.1107/S0108270108042467

data_2017056
_publ_section_title
;
 La(Ni~2/3~Nb~1/3~)O~3~ by neutron powder diffraction
;
_journal_coeditor_code           LG3004
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i11
_journal_page_last               i13
_journal_paper_doi               10.1107/S0108270108042467
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'La Nb0.33 Ni0.67 O3'
_chemical_formula_moiety         'La Nb0.33 Ni0.67 O3'
_chemical_formula_sum            'La Nb0.33 Ni0.67 O3'
_chemical_formula_weight         257.00
_chemical_name_common            'Lanthanum Niobium Nickelate'
_chemical_name_systematic
;
Lanthanum nickel niobium trioxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.5823(2)
_cell_length_b                   5.6194(2)
_cell_length_c                   7.9045(3)
_cell_measurement_temperature    295
_cell_volume                     247.958(16)
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  'GSAS (Larson & Von Dreele, 2000 )'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000 )'
_computing_structure_solution
;
WINPLOTR (Roisnel & Rodr\'iguez-Carvajal, 2001), DICVOL
(Boultif & Lou\"er, 2004)
and
Chekcell (Laugier & Bochu, 2001)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'GEM (ISIS, Didcot)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    6.884
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            lg3004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (44
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (44
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        247.96(2)
_cod_database_code               2017056