Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in Amide-Hydride System
Hui Wu; Journal of the American Chemical Society 130 (2008) 6515–6522; doi:10.1021/ja800300e

data_4107787
_publ_contact_author_address
;
NIST Center for Neutron Research, 
National Institute of Standards and Technology, 
Gaithersburg, Maryland 20899-6102, USA
;
_publ_contact_author_email       huiwu@nist.gov
_publ_contact_author_name        'Dr. Hui Wu'
_publ_section_title
;
 Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in
 Amide-Hydride System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6515
_journal_page_last               6522
_journal_paper_doi               10.1021/ja800300e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ca D2 Li2 N2'
_chemical_formula_weight         86.08
_chemical_name_common            CaLi2(DN)2
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_audit_creation_method           GSAS2CIF
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.55894(9)
_cell_length_b                   3.55894
_cell_length_c                   5.92341(27)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    15.000
_cell_measurement_theta_max      167.75
_cell_measurement_theta_min      3.0
_cell_volume                     64.975(3)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  BT1_Powder_diffractometer_NCNR
_diffrn_measurement_method       cont
_diffrn_radiation_monochromator  Cu311
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5403
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            75
_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_proc_info_datetime           2007-10-24T15:30
_pd_proc_ls_prof_R_factor        0.0710
_pd_proc_ls_prof_wR_expected     0.0558
_pd_proc_ls_prof_wR_factor       0.0798
_pd_proc_number_of_points        3296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07992
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        0.781
_reflns_d_resolution_low         5.920
_reflns_number_total             75
_cod_data_source_file            ja800300e-file004.cif
_cod_data_source_block           CALi2(DN)2(Deuterated)_15K
_cod_original_cell_volume        64.975(4)
_cod_database_code               4107787
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000