-
Notifications
You must be signed in to change notification settings - Fork 836
/
CsI3Pb.cif
334 lines (333 loc) · 10.6 KB
/
CsI3Pb.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:54:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179459 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/56/4335639.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_4335639
loop_
_publ_author_name
'Constantinos C. Stoumpos'
'Christos D. Malliakas'
'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Department of Chemistry
2145 Sheridan Road
Northwestern University
Evanston, IL 60208-3113
USA
;
_publ_contact_author_email m-kanatzidis@northwestern.edu
_publ_contact_author_fax 847-491-5937
_publ_contact_author_name 'Mercouri G. Kanatzidis'
_publ_contact_author_phone 847-467-1541
_publ_section_title
;
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations:
Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent
Properties
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 9019
_journal_page_last 9038
_journal_paper_doi 10.1021/ic401215x
_journal_volume 52
_journal_year 2013
_chemical_formula_moiety CsPbI3
_chemical_formula_sum 'Cs I3 Pb'
_chemical_formula_weight 720.80
_chemical_name_common delta-Cesium_Lead_Iodide
_chemical_name_systematic
;
?
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_atom_sites_solution_hydrogens none
_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 10.4342(7)
_cell_length_b 4.7905(3)
_cell_length_c 17.7610(10)
_cell_measurement_reflns_used 7156
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 29.41
_cell_measurement_theta_min 2.26
_cell_volume 887.78(10)
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device '2-circle goniometer'
_diffrn_measurement_device_type 'STOE IPDS 2T'
_diffrn_measurement_method 'rotation method'
_diffrn_radiation_collimation '0.5 mm diameter, monocapillary'
_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 0.0733
_diffrn_reflns_av_sigmaI/netI 0.0369
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 7985
_diffrn_reflns_theta_full 29.16
_diffrn_reflns_theta_max 29.16
_diffrn_reflns_theta_min 2.26
_diffrn_source
'sealed x-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current 30
_diffrn_source_power 1.20
_diffrn_source_voltage 40
_exptl_absorpt_coefficient_mu 33.373
_exptl_absorpt_correction_T_max 0.4605
_exptl_absorpt_correction_T_min 0.0361
_exptl_absorpt_correction_type integration
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 5.393
_exptl_crystal_description 'rectangular needle'
_exptl_crystal_F_000 1184
_exptl_crystal_size_max 0.265
_exptl_crystal_size_mid 0.022
_exptl_crystal_size_min 0.013
_refine_diff_density_max 0.887
_refine_diff_density_min -1.986
_refine_diff_density_rms 0.308
_refine_ls_extinction_coef 0.0127(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment none
_refine_ls_matrix_type full
_refine_ls_number_parameters 32
_refine_ls_number_reflns 1330
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0364
_refine_ls_R_factor_gt 0.0266
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0457
_refine_ls_wR_factor_ref 0.0477
_reflns_number_gt 1121
_reflns_number_total 1330
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file ic401215x_si_004_1.cif
_cod_data_source_block 7_293K
_cod_database_code 4335639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Pb Pb 0.16039(3) 0.2500 0.437970(17) 0.02793(10) Uani 1 2 d S
I1 I 0.16322(5) 0.2500 0.00160(3) 0.03171(14) Uani 1 2 d S
I2 I 0.29910(6) 0.2500 0.28729(3) 0.03278(14) Uani 1 2 d S
I3 I 0.03191(5) 0.2500 0.61449(3) 0.02953(14) Uani 1 2 d S
Cs Cs 0.41564(5) 0.2500 0.67090(3) 0.03547(14) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb 0.03009(17) 0.02729(17) 0.02641(16) 0.000 0.00212(12) 0.000
I1 0.0309(3) 0.0290(3) 0.0352(3) 0.000 0.0060(2) 0.000
I2 0.0330(3) 0.0369(3) 0.0284(3) 0.000 0.0041(2) 0.000
I3 0.0262(3) 0.0359(3) 0.0265(3) 0.000 -0.00167(19) 0.000
Cs 0.0374(3) 0.0348(3) 0.0342(3) 0.000 -0.0004(2) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
I2 Pb I1 92.108(15) . 2_565
I2 Pb I1 92.108(15) . 2
I1 Pb I1 95.918(17) 2_565 2
I2 Pb I3 92.370(14) . 5_556
I1 Pb I3 175.471(18) 2_565 5_556
I1 Pb I3 84.593(11) 2 5_556
I2 Pb I3 92.370(14) . 5_566
I1 Pb I3 84.593(11) 2_565 5_566
I1 Pb I3 175.471(18) 2 5_566
I3 Pb I3 94.546(16) 5_556 5_566
I2 Pb I3 174.747(18) . .
I1 Pb I3 84.385(14) 2_565 .
I1 Pb I3 84.385(14) 2 .
I3 Pb I3 91.193(13) 5_556 .
I3 Pb I3 91.193(13) 5_566 .
Pb I1 Pb 95.920(17) 2_564 2_554
Pb I1 Cs 86.271(10) 2_564 2_564
Pb I1 Cs 147.13(2) 2_554 2_564
Pb I1 Cs 147.13(2) 2_564 2_554
Pb I1 Cs 86.271(10) 2_554 2_554
Cs I1 Cs 75.070(14) 2_564 2_554
Pb I1 Cs 95.737(15) 2_564 6_556
Pb I1 Cs 95.737(15) 2_554 6_556
Cs I1 Cs 116.733(14) 2_564 6_556
Cs I1 Cs 116.733(14) 2_554 6_556
Pb I2 Cs 101.189(16) . 2_554
Pb I2 Cs 101.189(16) . 2_564
Cs I2 Cs 76.315(16) 2_554 2_564
Pb I2 Cs 101.301(16) . 5_666
Cs I2 Cs 157.509(17) 2_554 5_666
Cs I2 Cs 99.409(8) 2_564 5_666
Pb I2 Cs 101.301(16) . 5_656
Cs I2 Cs 99.409(8) 2_554 5_656
Cs I2 Cs 157.509(18) 2_564 5_656
Cs I2 Cs 75.966(16) 5_666 5_656
Pb I3 Pb 94.546(16) 5_556 5_566
Pb I3 Pb 88.806(13) 5_556 .
Pb I3 Pb 88.806(13) 5_566 .
Pb I3 Cs 94.915(14) 5_556 6_557
Pb I3 Cs 94.915(13) 5_566 6_557
Pb I3 Cs 174.505(19) . 6_557
Pb I3 Cs 131.786(9) 5_556 .
Pb I3 Cs 131.786(9) 5_566 .
Pb I3 Cs 80.898(14) . .
Cs I3 Cs 93.607(14) 6_557 .
I2 Cs I2 76.315(16) 2 2_565
I2 Cs I2 136.095(16) 2 5_666
I2 Cs I2 87.710(8) 2_565 5_666
I2 Cs I2 87.710(8) 2 5_656
I2 Cs I2 136.095(16) 2_565 5_656
I2 Cs I2 75.966(16) 5_666 5_656
I2 Cs I1 84.861(13) 2 2
I2 Cs I1 131.548(19) 2_565 2
I2 Cs I1 132.917(19) 5_666 2
I2 Cs I1 86.045(12) 5_656 2
I2 Cs I1 131.548(19) 2 2_565
I2 Cs I1 84.861(12) 2_565 2_565
I2 Cs I1 86.045(12) 5_666 2_565
I2 Cs I1 132.917(19) 5_656 2_565
I1 Cs I1 75.072(14) 2 2_565
I2 Cs I3 70.564(14) 2 6_657
I2 Cs I3 70.564(14) 2_565 6_657
I2 Cs I3 65.558(13) 5_666 6_657
I2 Cs I3 65.558(13) 5_656 6_657
I1 Cs I3 142.401(7) 2 6_657
I1 Cs I3 142.401(7) 2_565 6_657
I2 Cs I1 141.276(9) 2 6_656
I2 Cs I1 141.276(9) 2_565 6_656
I2 Cs I1 69.691(13) 5_666 6_656
I2 Cs I1 69.691(13) 5_656 6_656
I1 Cs I1 63.266(14) 2 6_656
I1 Cs I1 63.266(14) 2_565 6_656
I3 Cs I1 122.208(18) 6_657 6_656
I2 Cs I3 64.454(13) 2 .
I2 Cs I3 64.454(13) 2_565 .
I2 Cs I3 142.017(8) 5_666 .
I2 Cs I3 142.017(8) 5_656 .
I1 Cs I3 67.127(13) 2 .
I1 Cs I3 67.127(13) 2_565 .
I3 Cs I3 121.705(17) 6_657 .
I1 Cs I3 116.086(18) 6_656 .
I2 Cs Cs 128.157(8) 2 1_565
I2 Cs Cs 51.843(8) 2_565 1_565
I2 Cs Cs 52.017(8) 5_666 1_565
I2 Cs Cs 127.983(8) 5_656 1_565
I1 Cs Cs 127.536(7) 2 1_565
I1 Cs Cs 52.465(7) 2_565 1_565
I3 Cs Cs 90.0 6_657 1_565
I1 Cs Cs 90.0 6_656 1_565
I3 Cs Cs 90.0 . 1_565
I2 Cs Cs 51.843(8) 2 1_545
I2 Cs Cs 128.157(8) 2_565 1_545
I2 Cs Cs 127.983(8) 5_666 1_545
I2 Cs Cs 52.017(8) 5_656 1_545
I1 Cs Cs 52.465(7) 2 1_545
I1 Cs Cs 127.536(7) 2_565 1_545
I3 Cs Cs 90.0 6_657 1_545
I1 Cs Cs 90.0 6_656 1_545
I3 Cs Cs 90.0 . 1_545
Cs Cs Cs 180.0 1_565 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb I2 3.0426(7) .
Pb I1 3.2252(4) 2_565
Pb I1 3.2252(4) 2
Pb I3 3.2606(4) 5_556
Pb I3 3.2606(4) 5_566
Pb I3 3.4098(7) .
I1 Pb 3.2252(4) 2_564
I1 Pb 3.2252(4) 2_554
I1 Cs 3.9315(6) 2_564
I1 Cs 3.9315(6) 2_554
I1 Cs 4.0076(9) 6_556
I2 Cs 3.8769(7) 2_554
I2 Cs 3.8769(7) 2_564
I2 Cs 3.8920(7) 5_666
I2 Cs 3.8920(7) 5_656
I3 Pb 3.2606(4) 5_556
I3 Pb 3.2606(4) 5_566
I3 Cs 3.9999(8) 6_557
I3 Cs 4.1274(8) .
Cs I2 3.8769(7) 2
Cs I2 3.8769(7) 2_565
Cs I2 3.8920(7) 5_666
Cs I2 3.8920(7) 5_656
Cs I1 3.9314(6) 2
Cs I1 3.9314(6) 2_565
Cs I3 4.0000(8) 6_657
Cs I1 4.0076(9) 6_656
Cs Cs 4.7905(3) 1_565
Cs Cs 4.7905(3) 1_545