# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Hidenori Hiramatsu'
'Masahiro Hirano'
'Hideo Hosono'
'Toshio Kamiya'
'Hiromichi Ohta'
'Kazushige Ueda'

_publ_contact_author_name        'Dr Hidenori Hiramatsu'
_publ_contact_author_address     
;
Japan Science and Technology Agency
HosonoTransparent Electro-Active Materials Project
KSP C-1232
3-2-1 Sakado
Takatsu-ku
Kawasaki
Kanagawa
213-0012
JAPAN
;

_publ_contact_author_email       H-HIRAMATSU@NET.KSP.OR.JP

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
Synthesis of Single-phase Layered Oxychalcogenide
La2CdO2Se2: Crystal Structure, Optical and Electrical Properties
;

#----------------------------------------------------------------------
data_Model_1(No.105)
_database_code_depnum_ccdc_archive 'CCDC 239718'

_pd_block_id                     
2004-02-08|PHASE_01|..creator_name..|..instr_name..

_pd_phase_name                   La2CdO2Se2
_cell_length_a                   4.0660(6)
_cell_length_b                   4.0660(6)
_cell_length_c                   18.634(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     308.07(4)
_cell_formula_units              ?
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42 m c'
_symmetry_Int_Tables_number      105

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z+1/2
4 y,-x,z+1/2
5 -x,y,z
6 x,-y,z
7 y,x,z+1/2
8 -y,-x,z+1/2

loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
La1 2 1.0 0.0 0.0 0.0 Biso 0.25(4) La3+
La2 2 1.0 0.5 0.5 0.1318(3) Biso 0.25(4) La3+
O1 2 1.0 0.0 0.5 0.5667(3) Biso 0.17(8) O-
O2 2 1.0 0.0 0.5 0.0642(5) Biso 0.17(8) O-
Cd1 2 1.0 0.0 0.5 0.8154(8) Biso 0.81(7) Cd2+
Se1 2 1.0 0.0 0.0 0.2244(2) Biso 0.58(2) Se
Se2 2 1.0 0.5 0.5 0.4081(1) Biso 0.58(2) Se

#======================================================================

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

#===END

#----------------------------------------------------------------------
data_Model_2(No.137_1)
_database_code_depnum_ccdc_archive 'CCDC 239719'

_pd_block_id                     
2004-02-08|PHASE_02|..creator_name..|..instr_name..

_pd_phase_name                   La2CdO2Se2
_cell_length_a                   4.0660(6)
_cell_length_b                   4.0660(6)
_cell_length_c                   18.634(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     308.07(4)
_cell_formula_units              ?
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_symmetry_Int_Tables_number      137

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,y+1/2,-z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 y,x,-z
8 -y,-x,-z
9 -x+1/2,-y+1/2,-z+1/2
10 x+1/2,y+1/2,-z+1/2
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y+1/2,-x+1/2,z+1/2
16 y+1/2,x+1/2,z+1/2

loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
La 4 1.0 0.5 0.0 0.1840(9) Biso 0.25(4) La3+
Se 4 1.0 0.0 0.5 0.5918(5) Biso 0.58(2) Se
Cd 2 1.0 0.0 0.0 0.0 Biso 0.81(7) Cd2+
O 4 1.0 0.0 0.0 0.2487(5) Biso 0.17(8) O-

#======================================================================

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#