Yb Valence States in ybC2: A HERFD-XANES Spectroscopic Investigation
Pascal Link; Pieter Glatzel; Kristina Kvashnina; Ronald I. Smith; Uwe Ruschewitz; Inorganic Chemistry 50 (2011) 5587–5595; doi:10.1021/ic200247z

data_4325395
_publ_contact_author_address
;
Department of Chemistry, University of Cologne, Greinstra\&se 6, 
D-50939 Cologne, Germany
;
_publ_contact_author_email       uwe.ruschewitz@uni-koeln.de
_publ_contact_author_name        'Uwe Ruschewitz'
_publ_section_title
;
 Yb Valence States in ybC2: A HERFD-XANES Spectroscopic Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5587
_journal_page_last               5595
_journal_paper_doi               10.1021/ic200247z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         ybC2
_chemical_formula_sum            'C2 yb'
_chemical_formula_weight         197.06
_chemical_name_common            'Ytterbium Dicarbide'
_chemical_name_systematic
; 
Ytterbium(II)- carbide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_author_name               'YbC2 RT'
_audit_creation_date             2011-01-24T08:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-01-24T08:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.635306(24)
_cell_length_b                   3.635306
_cell_length_c                   6.11257(7)
_cell_measurement_temperature    298.15
_cell_volume                     80.7804(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Polaris beamline'
_diffrn_radiation_probe          neutron
_diffrn_source                   'neutron spallation source'
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 no correction is applied.
;
_pd_block_id                     2011-01-24T08:52|YBC2_RT_phase1|YbC2_RT||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_particle_morphology     Powder
_pd_instr_location
; 
POLARIS time-of-flight powder diffractometer, ISIS Facility, 
Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire, OX11 0QX, UK
;
_pd_meas_2theta_fixed            145.00
_pd_phase_name                   I4/mmm
_pd_prep_temperature             1323
_pd_proc_info_datetime           2011-01-24T08:52:15
_pd_proc_ls_background_function
;   GSAS Background function number 4 with  7 terms.
 Power series in Q**2n/n!
      1:   0.142848     2:   1.419710E-02 3:  -1.119250E-03 4:   8.825850E-05
      5:  -4.912070E-06 6:   1.679080E-07 7:  -2.659310E-09
;
_pd_proc_ls_prof_R_factor        0.0668
_pd_proc_ls_prof_wR_factor       0.0394
_refine_ls_goodness_of_fit_all   2.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.606
_reflns_d_resolution_low         3.124
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             75
_cod_data_source_file            ic200247z_si_001.cif
_cod_data_source_block           YBC2_RT_publ
_cod_original_cell_volume        80.7800(10)
_cod_database_code               4325395
_gsas_exptl_extinct_corr_t_min   0.60962
_gsas_exptl_extinct_corr_t_max   0.99993