Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations
Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619007923

data_2108453
_publ_section_title
;
 Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of
 bulk modulus and atom vibrations
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619007923
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'O2 Zr'
_chemical_formula_weight         123.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-05-07T13:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-05-07T13:19  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.868(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.10541(27)
_cell_length_b                   5.20827(32)
_cell_length_c                   5.25387(31)
_cell_volume                     138.032(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2019-05-07T13:19|34841|FUKUI,_Hiroshi|PLANET
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            90.00
_pd_meas_number_of_points        3712
_pd_phase_name
'from Z:/2017A/Fukui/38p0ton/gsas034800/34800.EXP'
_pd_proc_info_datetime           2019-05-07T13:19:36
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.223123     2:   6.286750E-02 3:   6.764820E-03 4:  -1.065590E-02
      5:  -1.624130E-02 6:  -4.966240E-03 7:  -1.091090E-02 8:   1.705260E-03
      9:   3.301190E-0310:   3.855320E-0311:   2.284390E-0312:   6.999260E-04
     13:   2.139500E-0314:  -7.210700E-04
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 #1 (alp  ) = ******** #2 (bet-0) = 0.015258 #3 (bet-1) = 0.731691
 #4 (sig-0) =      2.8 #5 (sig-1) =    487.0 #6 (sig-2) =    117.6
 #7 (gam-0) =     0.00 #8 (gam-1) =    26.47 #9 (gam-2) =     0.93
 #10(gsf  ) =     0.00 #11(g1ec ) =     0.00 #12(g2ec ) =     0.00
 #13(rstr ) =    0.000 #14(rsta ) =    0.000 #15(rsca ) =    0.000
 #16(L11)   =    0.000 #17(L22)   =    0.000 #18(L33)   =    0.000
 #19(L12)   =    0.000 #20(L13)   =    0.000 #21(L23)   =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0218
_pd_proc_ls_prof_wR_expected     0.0171
_pd_proc_ls_prof_wR_factor       0.0233
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_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07094
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.700
_reflns_d_resolution_low         3.139
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_total             424
_cod_data_source_file            xk5055sup1.cif
_cod_data_source_block           34841
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (21
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        138.032(9)
_cod_database_code               2108453
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000