#------------------------------------------------------------------------------
#$Date: 2019-11-09 23:40:48 +0100 (Sat 09 de Nov de 2019) $
#$Revision: 225439 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/52/4515272.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_4515272
loop_
_publ_author_name
'Zhou, Guojun'
'Jiang, Xingxing'
'Zhao, Jing'
'Molokeev, Maxim'
'Lin, Zheshuai'
'Liu, Quanlin'
'Xia, Zhiguo'
_publ_section_title
;
 Two-Dimensional-Layered Perovskite
 ALaTa₂O₇:Bi³⁺ (A = K and Na) Phosphors
 with Versatile Structures and Tunable Photoluminescence.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24648
_journal_page_last               24655
_journal_paper_doi               10.1021/acsami.8b08129
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
;
Bi0.04 La1.96 O14 Ta4, 2(K)
;
_chemical_formula_sum            'Bi0.04 K2 La1.96 O14 Ta4'
_chemical_formula_weight         1306.62
_chemical_name_mineral
;
;
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.899257(75)
_cell_length_b                   21.90051(56)
_cell_length_c                   3.883766(80)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      59.9967253
_cell_measurement_theta_min      2.50578257
_cell_volume                     331.657(13)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    113.918
_exptl_crystal_density_diffrn    6.542
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.993451
_pd_meas_2theta_range_min        5.01156514
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        7.436
_pd_proc_ls_prof_wR_expected     5.094
_pd_proc_ls_prof_wR_factor       9.815
_pd_proc_number_of_points        8844.76042
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.927
_refine_ls_R_I_factor            2.92
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            am8b08129_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2 2
;
_cod_original_sg_symbol_H-M      Cmmm
_cod_original_formula_sum
;
Bi0.04 K2 La1.96 O14 Ta4
;
_cod_database_code               4515272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'-x, y, 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, z'
'x, -y, -z'
'x, -y, z'
'x, y, -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, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
K K 0 0.23380(41) 0 0.5 0.57(20)
La La 0 0 0 0.98 0.504(90)
Bi Bi 0 0 0 0.02 0.504(90)
Ta Ta 0 0.396678(50) 0.5 1 0.241(80)
O1 O 0.5 0 0.5 1 0.67(15)
O2 O 0 0.08536(50) 0.5 1 0.67(15)
O3 O 0 0.31668(60) 0.5 1 0.67(15)
O4 O 0 0.41309(57) 0 1 0.67(15)
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
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
O3 K O3 93.87(39) 1_555 1_554
O3 K O3 137.13(82) 1_555 6_555
O3 K O3 77.07(27) 1_555 6_556
O3 K O3 81.81(20) 6_555 6_556
O3 K O3 82.21(20) 6_555 6_455
O3 K O3 136.22(57) 6_555 6_456
O1 La O1 89.77 1_555 1_554
O1 La O2 59.45(10) 1_555 1_555
O1 La O4 59.54(29) 1_555 6_555
O2 La O2 92.18(23) 1_555 1_554
O2 La O4 61.02(46) 1_555 6_555
O4 La O4 91.38(26) 6_555 6_455
O1 Ta O2 78.59(33) 6_556 6_556
O1 Ta O4 79.51(37) 6_556 1_555
O2 Ta O3 101.41(37) 6_556 1_555
O2 Ta O4 87.937(93) 6_556 1_555
O3 Ta O4 100.49(40) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K O3 2.658(11) .
K O3 2.9655(59) 6_555
La O1 2.75170(10) .
La O2 2.6955(76) .
La O4 2.7247(87) 6_555
Ta O1 2.2628(11) 6_556
Ta O2 1.9889(22) 6_556
Ta O3 1.752(13) .
Ta O4 1.9749(23) .
