Unravelling Crystal Superstructures and Transformations in the La6‒xMoO12−δ (0.6 ≤ x ≤ 3.0) Series: A System with Tailored Ionic/Electronic Conductivity
López-Vergara, Adrián; Vizcaíno-Anaya, Lucía; Porras-Vázquez, José M.; Baldinozzi, Gianguido; Santos-Gómez, Lucía dos; Canales-Vazquez, Jesús; Marrero-López, David; Losilla, Enrique R.; Chemistry of Materials 32 (2020) 7052–7062; doi:10.1021/acs.chemmater.0c02673

data_4003659
_publ_section_title
;
 Unravelling Crystal Superstructures and Transformations in the
 La6--xMoO12&#x2212;\d (0.6 &#x2264; x &#x2264; 3.0) Series: A System with
 Tailored Ionic/Electronic Conductivity
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7052
_journal_page_last               7062
_journal_paper_doi               10.1021/acs.chemmater.0c02673
_journal_volume                  32
_journal_year                    2020
_chemical_formula_sum            'La21.17 Mo3.83 O44.88'
_chemical_formula_weight         4026.06
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_date             2020-06-23T12:54
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' 2020-06-23T12:54  Initial CIF as created by GSAS2CIF'
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_cell_length_b                   20.4941
_cell_length_c                   9.5181(11)
_cell_measurement_temperature    298
_cell_volume                     3462.1(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Neutron
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.1545
_pd_block_id                     2020-06-23T12:54|UNDOPED_1500_05_ATOM|JOSE|l
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_pd_phase_name
;
;
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_pd_proc_info_datetime           2020-06-23T12:54:42
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:    135.436     2:    1879.75     3:   -2189.74     4:    1857.65    
      5:   -2007.47     6:    1815.37     7:   -1919.10     8:    1777.95    
      9:   -1766.28    10:    1570.31    11:   -1533.40    12:    1418.98    
     13:   -1339.98    14:    1224.80    15:   -1129.03    16:    995.555    
     17:   -962.410    18:    826.377    19:   -758.981    20:    619.913    
     21:   -610.504    22:    478.968    23:   -412.539    24:    371.487    
     25:   -291.497    26:    237.164    27:   -237.225    28:    142.133    
     29:   -170.702    30:    76.0121    31:   -105.447    32:    59.3331    
     33:   -34.3694    34:    23.9205    35:   -34.2317    36:   -5.18022    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  978.314 #2(GV)   = -558.440 #3(GW)   =  475.007
 #4(LX)   =    0.000 #5(LY)   =   41.779 #6(trns) =    0.000
 #7(asym) =   2.6598 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_pd_spec_mounting                ' ?'
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_reflns_d_resolution_high        0.583
_reflns_d_resolution_low         10.247
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_reflns_limit_h_min              0
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_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             2165
_cod_data_source_file            cm0c02673_si_003.cif
_cod_data_source_block           UNDOPED_1500_05_ATOM_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (140 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (119 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4003658--4003659.cif.

 Adding full bibliography for 4003658--4003659.cif.
;
_cod_original_cell_volume        3462.1(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4003659