Database of Zeolite Structures
PDF
Download PDF's of
PSI
Tiling
CIF
Download CIF's of
PSI
Framework
PST-6
NMR
Phosphorus-31
PST-6, dehydrated
PST-6, hydrated
XPD
Calculated pattern
PST-6
3D Drawing
PSI
Framework
PSI
Tiling
Materials
PSI
Reference Material
PSI
All materials
Framework
PSI
Framework
PSI
List of T-atoms
PSI
CS and Vertex Symbols
PSI
Accessible Volumes and Areas
PSI
Tiling Arrangement
IZA-SC
All Codes
Intergrowths
Privacy
Terms & Credits
Help
Characteristic Units
CBU's
Chains
Loop configurations
SBU's
Tiles
OSDA's
Home
»
Codes
»
Powder Pattern
Framework Type
PSI
Powder Diffraction Pattern for PST-6
Input Parameters
Wavelength:
As specified
CrA1 (2.28970 Å)
CrA2 (2.29361 Å)
Cr (2.29090 Å)
FeA1 (1.93604 Å)
FeA2 (1.93998 Å)
Fe (1.93730 Å)
CuA1 (1.54056 Å)
CuA2 (1.54439 Å)
Cu (1.54180 Å)
MoA1 (0.70930 Å)
MoA2 (0.71359 Å)
Mo (0.71070 Å)
AgA1 (0.55941 Å)
AgA2 (0.56380 Å)
Ag (0.56080 Å)
or
Å
keV
2θ range:
° -
°
Step size:
°2θ
Polarization factor:
Background:
Reference peak is
highest peak in 2θ range
peak closest to
°2θ
reflection (
hkl
)
scaled to
Intensity axis:
-
Peak shape
Pseudo-Voigt: (1-
n
)Gaussian +
n
Lorentzian
FWHM = sqrt (U + V tan θ + W tan
2
θ)
Mixing parameter (
n
):
%
Peak range:
FWHM
Peak width:
set UVW at:
U =
V =
W =
Calculate UVW such that
FWHM =
at
°2θ
FWHM =
at
°2θ
FWHM =
at
°2θ
Select Output
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
Space Group:
P b a 2
(# 32)
Cell parameters:
a
=
38.2793 Å
b
=
22.4638Å
c
=
8.36197 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
[
Al
72
P
72
O
288
]
-
PSI
Refinement:
Reference:
Lee, J.K., Turrina, A., Zhu, L., Seo, S., Zhang, D., Cox, P.A., Wright, P.A., Qiu, S., Hong, S.B.
Angew. Chem. Int. Ed.
,
53
, 7480-7483 (2014)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Al1
Al
0.046
0.6134
0.1414
1
4.25
Al2
Al
0.4527
0.6164
0.6125
1
4.25
Al3
Al
0.1516
0.557
0.128
1
4.25
Al4
Al
0.3538
0.5518
0.6142
1
4.25
Al5
Al
0.987
0.6933
0.6305
1
4.25
Al6
Al
0.3831
0.6656
0.1167
1
4.25
Al7
Al
0.213
0.8564
0.6255
1
4.25
Al8
Al
0.2891
0.4807
0.1163
1
4.25
Al9
Al
0.5146
0.678
0.1275
1
4.25
Al10
Al
0.3577
0.2948
0.1236
1
4.25
Al11
Al
0.356
0.7987
0.6283
1
4.25
Al12
Al
0.5808
0.6269
0.6279
1
4.25
Al13
Al
0.2887
0.8543
0.131
1
4.25
Al14
Al
0.1146
0.6745
0.6231
1
4.25
Al15
Al
0.2161
0.488
0.6179
1
4.25
Al16
Al
0.9187
0.6377
0.1291
1
4.25
Al17
Al
0.0837
0.4991
0.6269
1
4.25
Al18
Al
0.417
0.5005
0.1126
1
4.25
P1
P
0.3502
0.547
0.2446
1
4.25
P2
P
0.0493
0.6164
0.7664
1
4.25
P3
P
0.1444
0.2924
0.2448
1
4.25
P4
P
0.4529
0.6124
0.2432
1
4.25
P5
P
0.1535
0.5616
0.7477
1
4.25
P6
P
0.3566
0.2975
0.7484
1
4.25
P7
P
0.0815
0.8751
0.2522
1
4.25
P8
P
0.0808
0.4939
0.2457
1
4.25
P9
P
0.4196
0.8693
0.7443
1
4.25
P10
P
0.5144
0.6848
0.7521
1
4.25
P11
P
0.2131
0.8481
0.2435
1
4.25
P12
P
0.215
0.4807
0.2594
1
4.25
P13
P
0.2902
0.8613
0.7517
1
4.25
P14
P
0.9868
0.7008
0.257
1
4.25
P15
P
0.4208
0.5012
0.7554
1
4.25
P16
P
0.2918
0.4871
0.7487
1
4.25
P17
P
0.1164
0.6691
0.2469
1
4.25
P18
P
0.3821
0.6708
0.7371
1
4.25
O1
O
0.1616
0.5583
0.9265
1
5.15
O2
O
0.1244
0.518
0.7066
1
5.15
O3
O
0.1439
0.6239
0.6997
1
5.15
O4
O
0.0755
0.6656
0.722
1
5.15
O5
O
0.0563
0.559
0.6671
1
5.15
O6
O
0.0704
0.4336
0.7116
1
5.15
O7
O
0.118
0.3569
0.6951
1
5.15
O8
O
0.1413
0.2925
0.4247
1
5.15
O9
O
0.2306
0.4909
0.4241
1
5.15
O10
O
0.2445
0.4932
0.1333
1
5.15
O11
O
0.3117
0.5339
0.2223
1
5.15
O12
O
0.3724
0.5109
0.1273
1
5.15
O13
O
0.4381
0.5497
0.244
1
5.15
O14
O
0.4265
0.654
0.1607
1
5.15
O15
O
0.3579
0.6131
0.2174
1
5.15
O16
O
0.4881
0.6152
0.1579
1
5.15
O17
O
0.5528
0.6715
0.2363
1
5.15
O18
O
0.5871
0.6114
0.4282
1
5.15
O19
O
0.4578
0.6323
0.4156
1
5.15
O20
O
0.4916
0.6301
0.7134
1
5.15
O21
O
0.5482
0.6797
0.6512
1
5.15
O22
O
0.5246
0.6824
0.9282
1
5.15
O23
O
0.3025
0.4806
0.9215
1
5.15
O24
O
0.2525
0.5019
0.7417
1
5.15
O25
O
0.1861
0.5419
0.6533
1
5.15
O26
O
0.181
0.8122
0.7048
1
5.15
O27
O
0.3604
0.5313
0.4168
1
5.15
O28
O
0.3113
0.5372
0.6662
1
5.15
O29
O
0.3817
0.5118
0.7348
1
5.15
O30
O
0.4406
0.5434
0.6394
1
5.15
O31
O
0.4207
0.6632
0.6943
1
5.15
O32
O
0.3613
0.6271
0.6345
1
5.15
O33
O
0.3767
0.6548
0.9138
1
5.15
O34
O
0.1841
0.8076
0.186
1
5.15
O35
O
0.297
0.8694
0.9309
1
5.15
O36
O
0.252
0.8456
0.7251
1
5.15
O37
O
0.3133
0.8117
0.6858
1
5.15
O38
O
0.3172
0.7991
0.1942
1
5.15
O39
O
0.2465
0.832
0.1546
1
5.15
O40
O
0.2182
0.8425
0.4242
1
5.15
O41
O
0.1312
0.745
0.644
1
5.15
O42
O
0.1074
0.6589
0.4233
1
5.15
O43
O
0.0837
0.6546
0.1462
1
5.15
O44
O
0.0528
0.5421
0.216
1
5.15
O45
O
0.146
0.6277
0.198
1
5.15
O46
O
0.1854
0.5231
0.2301
1
5.15
O47
O
0.0538
0.6017
0.9409
1
5.15
O48
O
0.3695
0.7334
0.7136
1
5.15
O49
O
0.3697
0.7351
0.1743
1
5.15
O50
O
0.0883
0.4901
0.424
1
5.15
O51
O
0.1141
0.5161
0.1585
1
5.15
O52
O
0.4313
0.5189
0.9241
1
5.15
O53
O
0.0096
0.6576
0.1605
1
5.15
O54
O
0.0126
0.6392
0.7248
1
5.15
O55
O
0.9967
0.6979
0.4307
1
5.15
O56
O
0.3598
0.2823
0.9233
1
5.15
O57
O
0.948
0.6837
0.2286
1
5.15
O58
O
0.6193
0.6506
0.7106
1
5.15
O59
O
0.6155
0.6469
0.177
1
5.15
O60
O
0.5687
0.5623
0.7237
1
5.15
O61
O
0.5708
0.5697
0.1611
1
5.15
O62
O
0.4244
0.8557
0.9237
1
5.15
O63
O
0.7993
0.5816
0.6627
1
5.15
O64
O
0.2972
0.412
0.2032
1
5.15
O65
O
0.7014
0.5697
0.6532
1
5.15
O66
O
0.7963
0.5834
0.244
1
5.15
O67
O
0.3724
0.2328
0.226
1
5.15
O68
O
0.5055
0.2596
0.72
1
5.15
O69
O
0.5563
0.1725
0.6508
1
5.15
O70
O
0.5711
0.0657
0.1811
1
5.15
O71
O
0.6232
0.155
0.1778
1
5.15
O72
O
0.5079
0.2617
0.1888
1
5.15
Edit this structure
Copyright © 2017 Structure Commission of the International Zeolite Association (
IZA-SC
)