Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1−xSnxO2 α-quartz phase
Clavier, D.; Hermet, P.; Van der Lee, A.; Haines, J.; Cambon, O.; CrystEngComm 20 (2018) 7479–; doi:10.1039/C8CE01548A

data_7231631
_publ_section_title
;
 Prediction of piezoelectric properties by first principles calculations
 and hydrothermal crystal growth of Si1&#x2212;xSnxO2 \a-quartz phase
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7479
_journal_paper_doi               10.1039/C8CE01548A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'O11 Si4 Sn, 2(H2 O), 2(Na)'
_chemical_formula_sum            'H4 Na2 O13 Si4 Sn'
_chemical_formula_weight         489.08
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7892(3)
_cell_length_b                   7.4533(2)
_cell_length_c                   16.4801(4)
_cell_measurement_reflns_used    10810
_cell_measurement_temperature    175
_cell_measurement_theta_max      29.2000
_cell_measurement_theta_min      2.4830
_cell_volume                     1079.59(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0143
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
  1 omega   -2.00   85.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681   57.0000   60.0000 87

  2 omega  -52.00   35.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681  -57.0000    0.0000 87

  3 omega  -24.00   57.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681 -100.0000   90.0000 81

  4 omega   -2.00   85.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681   57.0000  -90.0000 87

  5 omega  -52.00   35.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681  -57.0000  -90.0000 87

  6 omega  -55.00   88.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -       16.4681    0.0000   90.0000 143

  7 omega  -24.00   24.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493 -100.0000  -60.0000 48

  8 omega  -86.00   11.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  -77.0000  150.0000 97

  9 omega  -85.00  -31.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  145.0000  132.0526 54

 10 omega  -92.00  -39.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  157.0000 -100.8628 53

 11 omega  -80.00  -26.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  137.0000   61.4495 54

 12 omega  -73.00  -19.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  126.0000  -13.7907 54

 13 omega  -61.00   -3.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493  106.0000 -129.0000 58

 14 omega  -24.00   24.00   1.0000   17.5900
omega____ theta____ kappa____ phi______ frames
    -      -17.2493 -100.0000   30.0000 48

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0012254000
_diffrn_orient_matrix_UB_12      -0.0243738000
_diffrn_orient_matrix_UB_13      0.0415987000
_diffrn_orient_matrix_UB_21      0.0807142000
_diffrn_orient_matrix_UB_22      0.0011240000
_diffrn_orient_matrix_UB_23      0.0008056000
_diffrn_orient_matrix_UB_31      -0.0012944000
_diffrn_orient_matrix_UB_32      0.0919504000
_diffrn_orient_matrix_UB_33      0.0110071000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22341
_diffrn_reflns_theta_full        26.927
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_min         2.472
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.75
_refine_diff_density_min         -3.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.0012303
_refine_ls_shift/su_mean         0.0002260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 22.8 -0.108 15.0 7.29 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0667
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0653
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1362
_reflns_number_total             1422
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0714
_oxford_refine_ls_scale          2.534(11)
_oxford_reflns_number_all        1422
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c8ce01548a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7231631.cif.'
_cod_original_cell_volume        1079.58(3)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               7231631
_cell_oxdiff_length_a            8.7856(3)
_cell_oxdiff_length_b            7.4559(2)
_cell_oxdiff_length_c            16.4809(6)
_cell_oxdiff_angle_alpha         89.988(2)
_cell_oxdiff_angle_beta          89.996(3)
_cell_oxdiff_angle_gamma         90.012(2)
_cell_oxdiff_volume              1079.58(6)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 96.53
_montpellier_reflns_redundancy_maxres 14.71