Elastic, piezoelectric, and dielectric properties of rare-earth calcium oxoborates RCa4O(BO3)3 (R = Er, Y, Dy, Gd, Sm, Nd, La)
Münchhalfen, Marie; Schreuer, Jürgen; Reuther, Christoph; Mehner, Erik; Stöcker, Hartmut; Journal of Applied Physics 130 (2021) 095102–; doi:10.1063/5.0061747

data_3000311
_publ_section_title
;
 Elastic, piezoelectric, and dielectric properties of rare-earth calcium
 oxoborates RCa4O(BO3)3 (R&#x2009;=&#x2009;Er, Y, Dy, Gd, Sm, Nd, La)
;
_journal_issue                   9
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              095102
_journal_paper_doi               10.1063/5.0061747
_journal_volume                  130
_journal_year                    2021
_chemical_formula_moiety         'Nd Ca4 O (B O3 )3'
_chemical_formula_sum            'B3 Ca4 Nd O10'
_chemical_formula_weight         496.99
_chemical_name_common            'neodymium calcium oxoborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.378(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.11934(17)
_cell_length_b                   16.0430(4)
_cell_length_c                   3.59765(11)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.3410
_cell_measurement_theta_min      3.6370
_cell_volume                     459.41(2)
_computing_cell_refinement       'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)'
_computing_molecular_graphics    'VESTA 3 ( Momma & Izumi, 2011 )'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Xcalibur with Sapphire2 CCD-area detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4576
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.958
_diffrn_reflns_theta_min         2.857
_exptl_absorpt_coefficient_mu    7.925
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_density_meas      3.587(1)
_exptl_crystal_density_method    buoyancy
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.2732
_exptl_crystal_size_mid          0.2453
_exptl_crystal_size_min          0.0952
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
;
 Flack x determined using 905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(7)
_refine_ls_extinction_coef       0.100(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                2384
_reflns_number_total             2389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NdCOB.cif
_cod_data_source_block           NdCOB
_cod_depositor_comments
'Releasing structure 3000311 into public domain as published material.'
_cod_original_cell_volume        459.42(2)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               3000311
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98822
_shelx_hkl_checksum              74962