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_4003658
_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            'La41.44 Mo7.56 O85.12'
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' 2020-06-23T12:40  Initial CIF as created by GSAS2CIF'
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_cell_measurement_temperature    298
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_diffrn_measurement_device_type  Neutron
_diffrn_radiation_probe          neutron
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_pd_block_id                     2020-06-23T12:40|UNDOPED_1500_50_ATOM|JOSE|w
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_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:   -1125.16     2:    4509.02     3:   -5053.26     4:    4598.09    
      5:   -4676.43     6:    4434.68     7:   -4407.12     8:    4163.53    
      9:   -3993.72    10:    3668.82    11:   -3491.11    12:    3238.47    
     13:   -3004.72    14:    2721.01    15:   -2498.27    16:    2207.14    
     17:   -2047.75    18:    1752.31    19:   -1565.77    20:    1312.61    
     21:   -1201.90    22:    962.684    23:   -814.706    24:    723.743    
     25:   -547.762    26:    442.839    27:   -409.712    28:    255.577    
     29:   -247.349    30:    150.102    31:   -135.516    32:    92.6624    
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;
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_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)   =  761.814 #2(GV)   = ******** #3(GW)   =  523.136
 #4(LX)   =    0.000 #5(LY)   =   47.797 #6(trns) =    0.000
 #7(asym) =  19.4652 #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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_reflns_limit_k_min              0
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_cod_data_source_block           UNDOPED_1500_50_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 (210 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 (258 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        6699.5(24)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4003658