Structural Behavior of Li2B10H10
Wu, Hui; Tang, Wan Si; Stavila, Vitalie; Zhou, Wei; Rush, John J.; Udovic, Terrence J.; The Journal of Physical Chemistry C  (2015) 150312100216002–; doi:10.1021/acs.jpcc.5b00533

data_1518834
_publ_section_title
;
 Structural Behavior of Li2B10H10
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              150312100216002
_journal_paper_doi               10.1021/acs.jpcc.5b00533
_journal_year                    2015
_chemical_formula_sum            'B10 D10 Li2'
_chemical_formula_weight         142.12
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_audit_creation_date             2014-10-20T13:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   7.01187(14)
_cell_length_b                   7.01187
_cell_length_c                   14.8008(5)
_cell_measurement_temperature    7
_cell_volume                     630.21(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      7
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        167.75
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3296
_pd_phase_name                   Li2B10H10_P6422
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        167.7378
_pd_proc_2theta_range_min        2.9878
_pd_proc_info_datetime           2014-10-20T13:08:59
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0341
_pd_proc_ls_prof_wR_expected     0.0396
_pd_proc_ls_prof_wR_factor       0.0416
_pd_proc_number_of_points        3296
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     17
_refine_ls_R_Fsqd_factor         0.03857
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.782
_reflns_d_resolution_low         6.072
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_total             328
_cod_data_source_file            jp5b00533_si_004.cif
_cod_data_source_block           LI2B10D10_7K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (134
times).

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

2019-04-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B5 D5 Li'
_cod_original_formula_weight         71.06
_cod_original_formula_units_Z            6
_cod_original_cell_volume        630.205(29)
_cod_database_code               1518834
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000