Disordered Structures of the TM-Mg-Zn 1/1 Quasicrystal Approximants (TM = Hf, Zr, or Ti) and Chemical Intergrowth
Cesar Pay Gómez; Satoshi Ohhashi; Akiji Yamamoto; An Pang Tsai; Inorganic Chemistry 47 (2008) 8258–8266; doi:10.1021/ic800874u

data_4305949
_publ_contact_author_address
;International Center for Young Scientists,
International Center for Materials 
NanoArchitectonics (ICYS-MANA), 
National Institute for Materials Science (NIMS), 
1-1 Namiki, Tsukuba, Ibaraki, 
305-0044, JAPAN
;
_publ_contact_author_email       GOMEZ.Cesar@nims.go.jp
_publ_contact_author_fax         +81-(0)29-860-4706
_publ_contact_author_name        'Cesar Pay G\'omez'
_publ_contact_author_phone       +81-(0)29-851-3354-8903
_publ_section_title
;
Disordered Structures of the TM-Mg-Zn 1/1 Quasicrystal Approximants (TM
= Hf, Zr, or Ti) and Chemical Intergrowth
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8258
_journal_page_last               8266
_journal_paper_doi               10.1021/ic800874u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mg11.67 Zn128 Zr6.90'
_chemical_formula_sum            'Mg3.946 Zn21.336 Zr1.149'
_chemical_formula_weight         1595.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.7090(5)
_cell_length_b                   13.7090(5)
_cell_length_c                   13.7090(5)
_cell_measurement_reflns_used    25696
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.32
_cell_volume                     2576.42(16)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device       'Rigaku IP'
_diffrn_measurement_device_type  'R-AXIS RAPID II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1853
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25696
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    29.929
_exptl_absorpt_correction_T_max  0.550000
_exptl_absorpt_correction_T_min  0.290248
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; T. Higashi, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.1686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.08
_refine_diff_density_min         -2.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.05
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1113
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000196I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                617
_reflns_number_total             1113
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic800874u_si_001_2.cif
_cod_data_source_block           (Zr-Mg-Zn)
_cod_database_code               4305949