#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/14/1501470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1501470
loop_
_publ_author_name
'Krüger, Hannes'
'Kahlenberg, Volker'
'Kaindl, R.'
_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/(σ²(F)+0.0001F²)
_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>3σ(I)
_cod_data_source_file            Li2Si3O7.cif
_cod_data_source_block           li2si3o7
_cod_original_cell_volume        573.70(14)
_cod_database_code               1501470
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,z
3 x,-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2+x,-y,-z
7 -x,y,1/2-z
8 1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.25 0.34929(15) 0.57981(18) Uani 0.0123(2) 4 1 d . . .
Si2 Si 0.10440(3) 0.14615(10) 0.55364(12) Uani 0.01098(16) 8 1 d . . .
O1 O 0.05547(8) 0.3389(3) 0.4566(3) Uani 0.0156(4) 8 1 d . . .
O2 O 0.18419(9) 0.2016(3) 0.5144(4) Uani 0.0194(5) 8 1 d . . .
O3 O 0.25 0.4260(4) 0.8970(5) Uani 0.0206(7) 4 1 d . . .
O4 O 0.09068(8) 0.0865(3) 0.8801(3) Uani 0.0141(4) 8 1 d . . .
Li1 Li 0.0440(2) 0.3535(7) 0.0567(9) Uani 0.0190(11) 8 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Si 0.082 0.070 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0150
1 0 0 0.0050
5 6 0 0.0330
3 0 -5 0.1120
2 5 3 0.1020
-3 -4 0 0.0540
-3 0 5 0.1440
-5 -4 3 0.1230
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Si1 O2 . . 2_555 107.88(10) yes
O2 Si1 O3 . . . 110.43(9) yes
O2 Si1 O3 . . 3_564 110.63(9) yes
O2 Si1 O2 2_555 . . 107.88(10) yes
O2 Si1 O3 2_555 . . 110.43(9) yes
O2 Si1 O3 2_555 . 3_564 110.63(9) yes
O3 Si1 O3 . . 3_564 106.86(14) yes
O3 Si1 O3 3_564 . . 106.86(14) yes
O1 Si2 O2 . . . 113.96(10) yes
O1 Si2 O4 . . . 110.36(9) yes
O1 Si2 O4 . . 3_554 111.47(9) yes
O2 Si2 O4 . . . 108.50(9) yes
O2 Si2 O4 . . 3_554 105.77(9) yes
O4 Si2 O4 . . 3_554 106.41(9) yes
O4 Si2 O4 3_554 . . 106.41(9) yes
O1 Li1 O1 1_554 . . 168.2(2) yes
O1 Li1 O1 1_554 . 3_564 76.52(15) yes
O1 Li1 O1 1_554 . 7_555 92.43(16) yes
O1 Li1 O4 1_554 . 1_554 61.38(12) yes
O1 Li1 O1 . . 1_554 168.2(2) yes
O1 Li1 O1 . . 3_564 106.3(2) yes
O1 Li1 O1 . . 7_555 98.4(2) yes
O1 Li1 O4 . . 1_554 109.4(2) yes
O1 Li1 O1 3_564 . 1_554 76.52(15) yes
O1 Li1 O1 3_564 . . 106.3(2) yes
O1 Li1 O1 3_564 . 7_555 98.7(2) yes
O1 Li1 O4 3_564 . 1_554 126.5(2) yes
O1 Li1 O1 7_555 . 1_554 92.43(16) yes
O1 Li1 O1 7_555 . . 98.4(2) yes
O1 Li1 O1 7_555 . 3_564 98.7(2) yes
O1 Li1 O4 7_555 . 1_554 113.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O2 . . 1.5993(19) yes
Si1 O2 . 2_555 1.5993(19) yes
Si1 O3 . . 1.612(3) yes
Si1 O3 . 3_564 1.615(3) yes
Si2 O1 . . 1.5759(18) yes
Si2 O2 . . 1.6139(19) yes
Si2 O4 . . 1.6515(17) yes
Si2 O4 . 3_554 1.6531(18) yes
Li1 O1 . 1_554 2.932(5) yes
Li1 O1 . . 1.962(5) yes
Li1 O1 . 3_564 1.921(5) yes
Li1 O1 . 7_555 1.957(4) yes
Li1 O4 . 1_554 2.036(5) yes
