#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101610
loop_
_publ_author_name
'de Jong, B. H. W. S.'
'Supèr, H. T. J.'
'Spek, A. L.'
'Veldman, N.'
'van Wezel, W.'
'van der Mee, V.'
_publ_section_title
;
 Structure of KLiSi₂O₅ and the hygroscopicity of glassy mixed
 alkali disilicates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              770
_journal_page_last               776
_journal_paper_doi               10.1107/S0108768196001656
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'K Li O5 Si2'
_chemical_formula_weight         182.21
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 93.477(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.9803(6)
_cell_length_b                   4.7996(6)
_cell_length_c                   8.1599(11)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    150
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     233.78(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4T/RA'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2376
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5885(6)
_exptl_crystal_description       plate
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    '(no H atoms)'
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1064
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) +(0.0220P)^2^ + 0.1823P],
where P = [max(F~o~^2^, 0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.0864
_reflns_number_observed          1023
_reflns_number_total             1064
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            na0075.cif
_cod_data_source_block           na0075a
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'K1 Li1 O5 Si2'
_cod_database_code               2101610
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .4418(2) .6346(2) .39418(11) 0.0075(3)
Si(2) .63085(15) .7191(2) .06411(11) .0064(2)
O(1) .5191(5) .8034(5) .5611(3) .0102(7)
O(2) .1922(4) .6916(6) .3292(3) .0097(6)
O(3) .6306(4) .7083(6) .2637(3) .0098(6)
O(4) .8531(4) .8485(6) .0063(3) .0084(6)
O(5) .4048(4) .8967(5) -.0003(3) .0087(7)
K(1) .96799(13) .1875(2) .31378(9) .0146(2)
Li(1) .1310(10) .7036(15) .0940(7) .0100(14)
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
Si(1) O(1) Si(1) . . 2_656 134.12(16) yes
Si(1) O(1) Si(1) . 2_646 2_646 134.12(16) yes
Si(1) O(3) Si(2) . . . 134.38(16) yes
Si(2) O(5) Si(2) . . 2_655 132.31(16) yes
Si(2) O(5) Si(2) . 2_645 2_645 132.31(16) yes
Si(2) O(3) Si(1) . . . 134.38(16) yes
O(1) Si(1) O(3) . . . 105.35(15) yes
O(1) Si(1) O(1) . . 2_646 105.43(13) yes
O(1) Si(1) O(3) 2_646 . . 105.00(15) yes
O(1) Si(1) O(2) . . . 114.20(15) yes
O(2) Si(1) O(3) . . . 114.83(14) yes
O(1) Si(1) O(2) 2_646 . . 111.17(16) yes
O(3) Si(2) O(5) . . . 106.46(13) yes
O(3) Si(2) O(5) . . 2_645 106.19(14) yes
O(5) Si(2) O(5) . . 2_645 107.25(13) yes
O(3) Si(2) O(4) . . . 111.47(14) yes
O(4) Si(2) O(5) . . . 113.06(14) yes
O(4) Si(2) O(5) . . 2_645 111.99(14) yes
O(4) Li(1) O(4) 2_645 . 1_455 103.4(3) yes
O(4) Li(1) O(2) 2_645 . . 113.0(4) yes
O(4) Li(1) O(5) 2_645 . . 100.4(3) yes
O(2) Li(1) O(5) . . . 106.0(3) yes
O(4) Li(1) O(5) 1_455 . . 112.9(3) yes
O(4) Li(1) O(2) 1_455 . . 119.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si(1) O(1) . 1.628(3) yes
Si(1) O(3) . 1.637(3) yes
Si(1) O(1) 2_646 1.645(3) yes
Si(1) O(2) . 1.577(3) yes
Si(2) O(3) . 1.630(3) yes
Si(2) O(5) . 1.657(3) yes
Si(2) O(5) 2_645 1.642(3) yes
Si(2) O(4) . 1.566(3) yes
K(1) O(2) 1_645 2.731(3) yes
K(1) O(2) 1_655 2.765(3) yes
K(1) O(4) 2_745 2.984(3) yes
K(1) O(4) 1_545 3.034(3) yes
K(1) O(2) 2_646 3.121(3) yes
K(1) O(3) 1_545 3.070(3) yes
Li(1) O(4) 2_645 1.896(7) yes
Li(1) O(4) 1_455 1.901(7) yes
Li(1) O(2) . 1.933(6) yes
Li(1) O(5) . 2.070(7) yes
K(1) Li(1) 1_645 3.126(7) yes
O(1) Si(1) . 1.628(3) yes
O(1) Si(1) 2_656 1.645(3) yes
O(2) Si(1) . 1.577(3) yes
O(2) Li(1) . 1.933(6) yes
O(3) Si(2) . 1.630(3) yes
O(3) Si(1) . 1.637(3) yes
O(4) Si(2) . 1.566(3) yes
O(4) Li(1) 2_655 1.896(7) yes
O(4) Li(1) 1_655 1.901(7) yes
O(5) Si(2) 2_655 1.642(3) yes
O(5) Si(2) . 1.657(3) yes
O(5) Li(1) . 2.070(7) yes
