BaGe5: A New Type of Intermetallic Clathrate
Umut Aydemir; Lev Akselrud; Wilder Carrillo-Cabrera; Christophe Candolfi; Niels Oeschler; Michael Baitinger; Frank Steglich; Yuri Grin; Journal of the American Chemical Society 132 (2010) 10984–10985; doi:10.1021/ja104197c

data_4102830
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
D-01187 Dresden
Germany
;
_publ_contact_author_email       grin@cpfs.mpg.de
_publ_contact_author_fax         49(351)46464002
_publ_contact_author_name        'Yuri Grin'
_publ_contact_author_phone       49(351)46464000
_publ_section_title
;
 BaGe5: A New Type of Intermetallic Clathrate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10984
_journal_page_last               10985
_journal_paper_doi               10.1021/ja104197c
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'By decomposition of Ba~8~Ge~43~ at 400 \%C'
_chemical_formula_sum            'Ba Ge5'
_chemical_formula_weight         500.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   10.727(1)
_cell_length_b                   9.2844(7)
_cell_length_c                   14.794(1)
_cell_measurement_radiation      CuK\a1
_cell_measurement_reflns_used    62
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2.5
_cell_measurement_wavelength     1.54056
_cell_volume                     1473.4(2)
_computing_cell_refinement       'WinCSD (Akselrud et al, 1993)'
_computing_publication_material
;
WinCSD (Akselrud et al, 1993)
L.G. Akselrud, P.Yu. Zavalii, Yu.N. Grin, 
V.K. Pecharsky, B. Baumgartner, E. W\"olfel,
(1993) Materials Science Forum, 133-136, 335-340
;
_computing_structure_refinement  'WinCSD (Akselrud et al, 1993)'
_computing_structure_solution    'WinCSD (Akselrud et al, 1993)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'Nine crystal multi-analyser stage'
_diffrn_detector_type            'position sensitive detector'
_diffrn_measurement_device_type  'ID31 beamline at ESRF'
_diffrn_radiation_monochromator  'Si 111 crystal'
_diffrn_radiation_wavelength     0.35415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1064
_diffrn_source                   synchrotron
_diffrn_source_target
;
;
_diffrn_source_type              'high resolution beamline ID31'
_exptl_absorpt_coefficient_mu    16.60
_exptl_crystal_density_diffrn    5.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_pd_char_colour                  metallic-grey
_pd_char_particle_morphology     plate-like
_pd_instr_location
; 
European Synchrotron Radiation Facility (ESRF)
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        22.16
_pd_meas_2theta_range_min        0.10
_pd_meas_number_of_points        11027
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
; 
Preffered orientation was refined using WinCSD
formula (V.K. Pecharskii, L.G. Akselrud, P.Yu. Zavalii
(1987) Soviet Physics Crystallogr., 32, 514-516)

I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^

'Axis'  0  3  2, \t=1.087(10)
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.107
_pd_proc_ls_prof_wR_factor       0.086
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.7
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     41
_refine_ls_R_I_factor            0.066
_refine_ls_shift/su_max
;
;
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1064
_cod_data_source_file            ja104197c_si_001.cif
_cod_data_source_block           BaGe5
_cod_original_cell_volume        1473.4(4)
_cod_original_formula_sum        'Ba1 Ge5'
_cod_database_code               4102830