Li2Si3O7: Crystal structure and Raman Spectroscopy
Krüger, Hannes; Kahlenberg, Volker; Kaindl, R.; Journal of Solid State Chemistry 180 (2007) 936–942; doi:

data_1501470
_publ_section_title
;
 Li2Si3O7: Crystal structure and Raman Spectroscopy
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              936
_journal_page_last               942
_journal_volume                  180
_journal_year                    2007
_chemical_formula_sum            'Li2 O7 Si3'
_chemical_formula_weight         210.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2ac 2a'
_symmetry_space_group_name_H-M   'P m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.648(3)
_cell_length_b                   5.9969(8)
_cell_length_c                   4.8691(6)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.07
_cell_volume                     573.71(14)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'DRAWxtl5.1 (Finger, Kroeker and Toby, 2005)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      298
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_details      ' 120 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4610
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.07
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.46
_refine_ls_goodness_of_fit_ref   2.34
_refine_ls_number_parameters     59
_refine_ls_number_reflns         803
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                649
_reflns_number_total             803
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            Li2Si3O7.cif
_cod_data_source_block           li2si3o7
_cod_original_cell_volume        573.70(14)
_cod_database_code               1501470