Phase-Transition-Enhanced Thermoelectric Transport in Rickardite Mineral Cu3‒xTe2
Yahyaoglu, Mujde; Ozen, Melis; Prots, Yurii; El Hamouli, Oussama; Tshitoyan, Vahe; Ji, Huiwen; Burkhardt, Ulrich; Lenoir, Bertrand; Snyder, G. Jeffrey; Jain, Anubhav; Candolfi, Christophe; Aydemir, Umut; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c04839

data_4003871
_publ_section_title
;
 Phase-Transition-Enhanced Thermoelectric Transport in Rickardite Mineral
 Cu3--xTe2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04839
_journal_year                    2021
_chemical_formula_sum            'Cu2.9 Te2'
_chemical_formula_weight         219.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-16T12:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0067(2)
_cell_length_b                   3.9793(2)
_cell_length_c                   6.1120(3)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      7.23
_cell_volume                     97.449(8)
_computing_cell_refinement
;
L.Akselrud, Yu.Grin,
WinCSD: software package for crystallographic calculations (Version 4).
J. Appl. Crystallogr., 47 (2014) 803-805.
;
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement
;
G.M.Sheldrick,
Crystal structure refinement with SHELXL.
Acta Crystallogr. C71 (2015) 3-8
;
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -30.0000 - 330.0000
	     Image width: 0.6000
	        Exp time: 38.0000
	   Rotation axis: Phi
	           Omega: -28.0000
	             Chi: -35.0000
	             Phi: 0.0000
	             XTD: 48.9700
	          2theta: -28.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Saturn724+ CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            729
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.33
_diffrn_source_current           32.0000
_diffrn_source_power             1.6000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    30.06
_exptl_absorpt_correction_T_max  0.4851
_exptl_absorpt_correction_T_min  0.2055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.2194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                203
_reflns_number_total             204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c04839_si_002.cif
_cod_data_source_block           CuTe_Pmmn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4003871