A new phase in the system lithium‒aluminum: Characterization of orthorhombic Li2Al
Puhakainen, Kati; Boström, Magnus; Groy, Thomas L.; Häussermann, Ulrich; Journal of Solid State Chemistry 183 (2010) 2528–2533; doi:10.1016/j.jssc.2010.08.029

data_1563403
_publ_section_title
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 A new phase in the system lithium--aluminum: Characterization of
 orthorhombic Li2Al
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2528
_journal_page_last               2533
_journal_paper_doi               10.1016/j.jssc.2010.08.029
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         '0.54(Al), 0.96(Li)'
_chemical_formula_sum            'Al0.54 Li0.96'
_chemical_formula_weight         21.25
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.6579(16)
_cell_length_b                   9.767(4)
_cell_length_c                   4.4901(16)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.972
_cell_measurement_theta_min      4.174
_cell_volume                     204.27(13)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART Version 5.632 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics    'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_publication_material  'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            964
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.10 (Sheldrick, 2003a)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             79
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                135
_reflns_number_total             145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2528.cif
_cod_data_source_block           cmcm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        204.28(12)
_cod_database_code               1563403