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_7713054
_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 O24 Tm6, Ba'
_chemical_formula_structural     BaTm6(Ge2O7)2(Ge3O10)
_chemical_formula_sum            'Ba Ge7 O24 Tm6'
_chemical_formula_weight         2043.04
_chemical_name_common            'Barium Thulium Germanate'
_chemical_name_systematic        'Barium hexathulium 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             2023-01-23T12:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2023-01-23T12:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.3444(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.63967(4)
_cell_length_b                   27.85377(25)
_cell_length_c                   7.01259(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1057.063(15)
_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 =    -0.12721         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2023-01-23T12:36|BATM6GE7O24|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                   BaTm6(Ge2O7)2(Ge3O10)
_pd_prep_temperature             1623
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.94994
_pd_proc_2theta_range_min        4.96993
_pd_proc_info_datetime           2023-01-23T12:36:35
_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:    1654.06     2:   -1884.26     3:    1158.40     4:   -595.826    
      5:    188.813     6:   -12.4531     7:   -40.0084     8:    47.5913    
      9:   -26.5817    10:   -11.0204    11:   -4.66680    12:    17.7322    
     13:    9.04321    14:   -6.04703    15:   -5.55369    16:    13.0212    
     17:   -18.7179    18:    6.05159    19:    2.47696    20:   -5.39654    
     21:    9.60744    22:   -10.7828    23:    4.82393    24:    7.39232    
     25:   -2.24270    26:   0.717093    27:   -1.01175    28:   0.307566    
     29:   -1.59050    30:    2.26172    31:   -2.15927    32:   -2.53501    
     33:    3.89263    34:   -2.77591    35:    6.65187    36:   -4.09574    
;
_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)   =  111.106 #2(GV)   =    0.000 #3(GW)   =   16.504
 #4(GP)   =    0.000 #5(LX)   =    2.388 #6(ptec) =     0.74
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0230 #11(H/L) =   0.0223 #12(eta) =   0.2191
 #13(S400 ) =  0.0E+00 #14(S040 ) =  3.2E-04 #15(S004 ) =  9.0E-03
 #16(S220 ) = -5.4E-03 #17(S202 ) =  6.8E-02 #18(S022 ) = -1.6E-03
 #19(S301 ) =  5.7E-02 #20(S103 ) =  7.5E-02 #21(S121 ) = -5.2E-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        0.0253
_pd_proc_ls_prof_wR_expected     0.0206
_pd_proc_ls_prof_wR_factor       0.0353
_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   1.73
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02172
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         13.927
_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             1620
_cod_data_source_file            d3dt00269a1.cif
_cod_data_source_block           BATM6GE7O24_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 (630 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 (166 times).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1057.063(19)
_cod_database_code               7713054
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000