#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102045.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_4102045
loop_
_publ_author_name
'Tarun K. Bera'
'Joon I. Jang'
'Jung-Hwan Song'
'Christos D. Malliakas'
'Arthur J. Freeman'
'John B. Ketterson'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and
 Strong Second Harmonic Generation: A Combined Experimental and
 Theoretical Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3484
_journal_page_last               3495
_journal_paper_doi               10.1021/ja9094846
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'As0.5 Li0.5 Se'
_chemical_formula_weight         119.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.557(3)
_cell_length_b                   5.557(3)
_cell_length_c                   5.557(3)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      6.36
_cell_volume                     171.60(16)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2566
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            288
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         6.36
_exptl_absorpt_coefficient_mu    30.820
_exptl_absorpt_correction_T_max  0.5088
_exptl_absorpt_correction_T_min  0.1402
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.641
_exptl_crystal_density_meas      4.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.03(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.7545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                23
_reflns_number_total             23
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9094846_si_002_1.cif
_cod_data_source_block           alfa-LiAsSe2
_cod_original_cell_volume        171.59(18)
_cod_original_formula_sum        'As0.50 Li0.50 Se'
_cod_database_code               4102045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.0000 0.0000 0.0000 0.0429(19) Uani 1 48 d S . .
As2 As 0.5000 0.5000 0.5000 0.092(4) Uani 0.50 48 d SP . .
Li2 Li 0.5000 0.5000 0.5000 0.092(4) Uani 0.50 48 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li2 Se1 As2 90.0 73_445 25_444 ?
Li2 Se1 As2 90.0 73_445 25_544 ?
As2 Se1 As2 180.0 25_444 25_544 ?
Li2 Se1 As2 90.0 73_445 49_444 ?
As2 Se1 As2 90.0 25_444 49_444 ?
As2 Se1 As2 90.0 25_544 49_444 ?
Li2 Se1 As2 90.0 73_445 49_454 ?
As2 Se1 As2 90.0 25_444 49_454 ?
As2 Se1 As2 90.0 25_544 49_454 ?
As2 Se1 As2 180.0 49_444 49_454 ?
Li2 Se1 As2 180.0 73_445 73_444 ?
As2 Se1 As2 90.0 25_444 73_444 ?
As2 Se1 As2 90.0 25_544 73_444 ?
As2 Se1 As2 90.0 49_444 73_444 ?
As2 Se1 As2 90.0 49_454 73_444 ?
Li2 Se1 As2 0.0 73_445 73_445 ?
As2 Se1 As2 90.0 25_444 73_445 ?
As2 Se1 As2 90.0 25_544 73_445 ?
As2 Se1 As2 90.0 49_444 73_445 ?
As2 Se1 As2 90.0 49_454 73_445 ?
As2 Se1 As2 180.0 73_444 73_445 ?
Li2 Se1 Li2 90.0 73_445 25_444 ?
As2 Se1 Li2 0.0 25_444 25_444 ?
As2 Se1 Li2 180.0 25_544 25_444 ?
As2 Se1 Li2 90.0 49_444 25_444 ?
As2 Se1 Li2 90.0 49_454 25_444 ?
As2 Se1 Li2 90.0 73_444 25_444 ?
As2 Se1 Li2 90.0 73_445 25_444 ?
Li2 Se1 Li2 90.0 73_445 25_544 ?
As2 Se1 Li2 180.0 25_444 25_544 ?
As2 Se1 Li2 0.0 25_544 25_544 ?
As2 Se1 Li2 90.0 49_444 25_544 ?
As2 Se1 Li2 90.0 49_454 25_544 ?
As2 Se1 Li2 90.0 73_444 25_544 ?
As2 Se1 Li2 90.0 73_445 25_544 ?
Li2 Se1 Li2 180.0 25_444 25_544 ?
Li2 Se1 Li2 90.0 73_445 49_444 ?
As2 Se1 Li2 90.0 25_444 49_444 ?
As2 Se1 Li2 90.0 25_544 49_444 ?
As2 Se1 Li2 0.0 49_444 49_444 ?
As2 Se1 Li2 180.0 49_454 49_444 ?
As2 Se1 Li2 90.0 73_444 49_444 ?
As2 Se1 Li2 90.0 73_445 49_444 ?
Li2 Se1 Li2 90.0 25_444 49_444 ?
Li2 Se1 Li2 90.0 25_544 49_444 ?
Li2 Se1 Li2 90.0 73_445 49_454 ?
As2 Se1 Li2 90.0 25_444 49_454 ?
As2 Se1 Li2 90.0 25_544 49_454 ?
As2 Se1 Li2 180.0 49_444 49_454 ?
As2 Se1 Li2 0.0 49_454 49_454 ?
As2 Se1 Li2 90.0 73_444 49_454 ?
As2 Se1 Li2 90.0 73_445 49_454 ?
Li2 Se1 Li2 90.0 25_444 49_454 ?
Li2 Se1 Li2 90.0 25_544 49_454 ?
Li2 Se1 Li2 180.0 49_444 49_454 ?
Li2 Se1 Li2 180.0 73_445 73_444 ?
As2 Se1 Li2 90.0 25_444 73_444 ?
As2 Se1 Li2 90.0 25_544 73_444 ?
As2 Se1 Li2 90.0 49_444 73_444 ?
As2 Se1 Li2 90.0 49_454 73_444 ?
As2 Se1 Li2 0.0 73_444 73_444 ?
As2 Se1 Li2 180.0 73_445 73_444 ?
Li2 Se1 Li2 90.0 25_444 73_444 ?
Li2 Se1 Li2 90.0 25_544 73_444 ?
Li2 Se1 Li2 90.0 49_444 73_444 ?
Li2 Se1 Li2 90.0 49_454 73_444 ?
Se1 As2 Se1 90.0 73_556 25 ?
Se1 As2 Se1 90.0 73_556 25_655 ?
Se1 As2 Se1 180.0 25 25_655 ?
Se1 As2 Se1 90.0 73_556 49 ?
Se1 As2 Se1 90.0 25 49 ?
Se1 As2 Se1 90.0 25_655 49 ?
Se1 As2 Se1 90.0 73_556 49_565 ?
Se1 As2 Se1 90.0 25 49_565 ?
Se1 As2 Se1 90.0 25_655 49_565 ?
Se1 As2 Se1 180.0 49 49_565 ?
Se1 As2 Se1 180.0 73_556 73 ?
Se1 As2 Se1 90.0 25 73 ?
Se1 As2 Se1 90.0 25_655 73 ?
Se1 As2 Se1 90.0 49 73 ?
Se1 As2 Se1 90.0 49_565 73 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Li2 2.7785(17) 73_445 ?
Se1 As2 2.7785(17) 25_444 ?
Se1 As2 2.7785(17) 25_544 ?
Se1 As2 2.7785(17) 49_444 ?
Se1 As2 2.7785(17) 49_454 ?
Se1 As2 2.7785(17) 73_444 ?
Se1 As2 2.7785(17) 73_445 ?
Se1 Li2 2.7785(17) 25_444 ?
Se1 Li2 2.7785(17) 25_544 ?
Se1 Li2 2.7785(17) 49_444 ?
Se1 Li2 2.7785(17) 49_454 ?
Se1 Li2 2.7785(17) 73_444 ?
As2 Se1 2.7785(17) 73_556 ?
As2 Se1 2.7785(17) 25 ?
As2 Se1 2.7784(17) 25_655 ?
As2 Se1 2.7785(17) 49 ?
As2 Se1 2.7785(17) 49_565 ?
As2 Se1 2.7785(17) 73 ?
