Structural and enhanced hydrogen storage properties of the Li~12~Mg~3~Si~3~Al phase
Pavlyuk, Volodymyr; Ciesielski, Wojciech; Kulawik, Damian; Pavlyuk, Nazar; Dmytriv, Grygoriy; Acta Crystallographica Section C 77 (2021) 227–234; doi:10.1107/S2053229621004113

data_2022358
_publ_section_title
;
 Structural and enhanced hydrogen storage properties of the
 Li~12~Mg~3~Si~3~Al phase
;
_journal_coeditor_code           YO3079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              227
_journal_page_last               234
_journal_paper_doi               10.1107/S2053229621004113
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Li12 Mg3 Si3 Al'
_chemical_formula_moiety         '1.003(Si), Mg, 0.33(Al), 4(Li)'
_chemical_formula_sum            'Al0.33 Li4 Mg Si'
_chemical_formula_weight         89.16
_chemical_name_systematic
;
Dodecalithium trimagnesium trisilicon aluminium
;
_space_group_crystal_system      cubic
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_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
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;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
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;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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SHELXL2014 (Sheldrick, 2015)
;
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SHELXS2014 (Sheldrick, 2008)
;
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;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic grey'
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;
Flack <i>x</i> determined using 87 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.7(2)
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_refine_ls_number_reflns         230
_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 2022358.cif.'
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