Hydrothermal Synthesis and Spectroscopic Properties of a New Glaserite Material, K3RE(VO4)2 (RE = Sc, Y, Dy, Ho, Er, Yb, Lu, or Tm) with Potential Lasing and Optical Properties
Martin M. Kimani; Lindsey Thompson; Whitney Snider; Colin D. McMillen; Joseph W. Kolis; Inorganic Chemistry 51 (2012) 13271–13280; doi:10.1021/ic301922e

data_4331326
_publ_contact_author_address
;Chemistry Department Main Office
Clemson University Department of Chemistry
219 Hunter Laboratories
P.O. Box 340973
Clemson, SC 29634-0973
;
_publ_contact_author_email       kjoseph@clemson.edu
_publ_contact_author_fax         864-656-6613
_publ_contact_author_name        'Joseph Kolis'
_publ_contact_author_phone       '(864) 656-4739 / 502'
_publ_section_title
;
 Hydrothermal Synthesis and Spectroscopic Properties of a New Glaserite
 Material, K3RE(VO4)2 (RE = Sc, Y, Dy, Ho, Er, Yb, Lu, or Tm) with
 Potential Lasing and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13271
_journal_page_last               13280
_journal_paper_doi               10.1021/ic301922e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'K3 O8 V2 Yb'
_chemical_formula_sum            'K3 O8 V2 Yb'
_chemical_formula_weight         520.22
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.8453(8)
_cell_length_b                   5.8453(8)
_cell_length_c                   7.5694(15)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.69
_cell_volume                     223.98(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.800
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             237
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+2.9256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                249
_reflns_number_total             252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301922e_si_015_4.cif
_cod_data_source_block           K3YbV2O8
_cod_database_code               4331326