Structural, electronic and optical properties of BaRE<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>) (RE = Tm, Yb, Lu) compounds and BaYb<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>):Tm<sup>3+</sup> and BaLu<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>):Yb<sup>3+</sup>,Tm<sup>3+</sup> phosphors: potential applications in temperature sensing.
Lipina, Olga A.; Surat, Ludmila L.; Chufarov, Alexander Yu; Baklanova, Inna V.; Enyashin, Andrey N.; Melkozerova, Marina A.; Tyutyunnik, Alexander P.; Zubkov, Vladimir G.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00269a

data_7713053
_publ_section_title
;
 Structural, electronic and optical properties of
 BaRE<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>)
 (RE = Tm, Yb, Lu) compounds and
 BaYb<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>):Tm<sup>3+</sup>
 and
 BaLu<sub>6</sub>(Ge<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(Ge<sub>3</sub>O<sub>10</sub>):Yb<sup>3+</sup>,Tm<sup>3+</sup>
 phosphors: potential applications in temperature sensing.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00269a
_journal_year                    2023
_chemical_formula_moiety         'Ge7 Lu6 O24, Ba'
_chemical_formula_structural     BaLu6(Ge2O7)2(Ge3O10)
_chemical_formula_sum            'Ba Ge7 Lu6 O24'
_chemical_formula_weight         2079.24
_chemical_name_common            'Barium Lutetium Germanate'
_chemical_name_systematic        'Barium hexalutetium heptagermanate'
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2023-01-23T14:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2023-01-23T14:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.5939(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.60323(4)
_cell_length_b                   27.89861(22)
_cell_length_c                   6.97976(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1045.652(14)
_computing_data_collection       'STOE Powder Software Package (STOE, Germany)'
_computing_data_reduction        'STOE Powder Software Package (STOE, Germany)'
_computing_molecular_graphics    'ATOMS V6.3.4 ((c) 2008 by Shape Software)'
_computing_structure_refinement  GSAS
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'position sensitive detector'
_diffrn_detector_type            'linear mini-PSD (STOE)'
_diffrn_measurement_device_type  'transmission diffractometer Stadi-P (STOE)'
_diffrn_radiation_monochromator  'Primary, curved Ge 111'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PHILIPS PW 2283/20'
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.12128         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    6.604
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2023-01-23T14:03|BALU6GE7O24|Lipina|Stadi_P
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5750
_pd_meas_scan_method             step
_pd_phase_name                   BaLu6(Ge2O7)2(Ge3O10)
_pd_prep_temperature             1623
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.95143
_pd_proc_2theta_range_min        4.97143
_pd_proc_info_datetime           2023-01-23T14:03:02
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1454.33     2:   -1671.99     3:    949.638     4:   -513.868    
      5:    175.992     6:   -31.5241     7:   -25.2923     8:    39.3038    
      9:   -22.4416    10:    1.06988    11:   -22.6221    12:    20.7618    
     13:    13.9871    14:   -10.0807    15:   -8.97806    16:    23.0774    
     17:   -22.3635    18:    8.47021    19:    1.88614    20:   -6.49599    
     21:    4.66845    22:   -3.90024    23:   -4.08751    24:    10.1656    
     25:   -2.05495    26:  -0.744074    27:    2.85984    28:   3.354650E-02
     29:   -4.55771    30:    10.1967    31:   -3.33416    32:   -5.89015    
     33:    8.05196    34:   -6.93768    35:    2.02599    36:    1.41774    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =   39.756 #2(GV)   =    0.000 #3(GW)   =   16.426
 #4(GP)   =    0.000 #5(LX)   =    3.562 #6(ptec) =    -0.59
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0215 #11(H/L) =   0.0219 #12(eta) =   1.0000
 #13(S400 ) =  3.9E-04 #14(S040 ) =  1.4E-04 #15(S004 ) =  0.0E+00
 #16(S220 ) = -9.1E-04 #17(S202 ) =  1.3E-02 #18(S022 ) =  8.9E-04
 #19(S301 ) =  2.9E-03 #20(S103 ) =  1.8E-02 #21(S121 ) = -1.4E-03
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0275
_pd_proc_ls_prof_wR_expected     0.0197
_pd_proc_ls_prof_wR_factor       0.0399
_pd_proc_number_of_points        5750
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.01962
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         13.949
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             1601
_cod_data_source_file            d3dt00269a4.cif
_cod_data_source_block           BALU6GE7O24_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (611 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (164 times).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1045.652(16)
_cod_database_code               7713053
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000