DFT
Framework Type
DFT
Powder Diffraction Pattern for Magnesium Phosphate UiO-20
Set Parameters:
2θ range:
°
-
°
Step size:
°2θ
Background:
Polarization factor:
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
Peak shape parameters
(The pattern is calculated using a pseudo Voigt function with FWHM = sqrt(U + V tan θ + W tan
2
θ))
:
Peak range:
FWHM
Mixing parameter:
%
Peak width:
set UVW at
calculate UVW such that
U =
FWHM =
at
°2θ
V =
FWHM =
at
°2θ
W =
FWHM =
at
°2θ
Intensity scale:
Reference peak, scaled to
,
is the
highest peak in 2θ range
peak closest to
°2θ
reflection (hkl)
Plot parameters:
Output:
on screen
Postscript
HP-GL
ASCII
Size:
small (410x310)
medium (640x480)
large (880x650)
Intensity axis:
-
List hkl and intensity
plot powder pattern
Crystal data:
Composition:
|
(NH
3
(CH
2
)
2
NH
3
)
16
|
[
Mg
32
P
32
O
128
]
Refined composition:
|
C
32
N
32
|
[
Mg
32
P
32
O
128
]
Space group:
C12/c1
(# 15)
Setting:
Cell parameters:
a
=
20.9098Å
b
=
17.8855Å
c
=
14.7913Å
α =
90.0°
β =
134.842°
γ =
90.0°
Refinement:
X-ray single crystal refinement, R = 0.1007, R
w
= 0.0994
Reference:
Kongshaug, K.O., Fjellvag, H. and Lillerud, K.P.
Chem. Mater.
,
12
, 1095-1099 (2000)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Mg1
Mg
0.6337
0.5791
0.8697
1.0
0.71
Mg2
Mg
0.1339
0.5828
0.8798
1.0
0.71
Mg3
Mg
0.5134
0.6686
0.3938
1.0
0.63
Mg4
Mg
0.0011
0.6701
0.3846
1.0
0.79
P1
P
0.488
0.645
0.5859
1.0
0.71
P2
P
0.8503
0.6002
0.1141
1.0
0.63
P3
P
0.6496
0.3955
0.8964
1.0
0.71
P4
P
-0.0044
0.6504
0.5961
1.0
0.63
O1
O
0.5787
0.5965
0.9299
1.0
1.58
O2
O
0.0369
0.7735
0.4253
1.0
1.18
O3
O
0.5851
0.6279
0.7143
1.0
1.34
O4
O
0.4803
0.6232
0.4771
1.0
0.87
O5
O
0.9112
0.6126
0.0934
1.0
1.5
O6
O
0.8792
0.651
0.2222
1.0
1.11
O7
O
0.8516
0.5192
0.1478
1.0
0.87
O8
O
0.7528
0.6233
-0.0102
1.0
1.11
O9
O
0.6387
0.4745
0.8498
1.0
1.18
O10
O
0.5918
0.3403
0.785
1.0
1.03
O11
O
0.7491
0.3707
0.9848
1.0
0.87
O12
O
0.6227
0.3894
0.9709
1.0
1.18
O13
O
0.0852
0.6474
0.7371
1.0
1.26
O14
O
-0.0463
0.7283
0.5554
1.0
0.87
O15
O
0.9297
0.5921
0.571
1.0
1.26
O16
O
0.014
0.6254
0.5161
1.0
0.79
N1
N
0.1204
0.501
0.6262
1.0
1.03
N2
N
0.6261
0.5053
0.6242
1.0
1.11
N3
N
0.7586
0.2534
0.1335
1.0
1.03
N4
N
0.7341
0.7513
0.1062
1.0
1.18
C1
C
0.7169
0.4716
0.7168
1.0
1.11
C2
C
0.2119
0.5328
0.7085
1.0
1.11
C3
C
0.7604
0.2203
0.2269
1.0
0.87
C4
C
0.7403
0.7825
0.204
1.0
1.03
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
