Database of Zeolite Structures
PDF
Download PDF's of
DFT
Framework Type
DFT
Building Scheme
DFT
Tiling
CIF
Download CIF's of
DFT
Framework
Magnesium Phosphate UiO-20
XPD
Calculated pattern
Magnesium Phosphate UiO-20
3D Drawing
DFT
Framework
DFT
Tiling
Materials
DFT
Reference Material
DFT
All materials
Framework
DFT
Framework
DFT
List of T-atoms
DFT
CS and Vertex Symbols
DFT
Accessible Volumes and Areas
DFT
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
DFT
Powder Diffraction Pattern for Magnesium Phosphate UiO-20
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:
C 1 2/c 1
(# 15)
Cell parameters:
a
=
20.9098 Å
b
=
17.8855Å
c
=
14.7913 Å
α =
90°
β =
134.842°
γ =
90 °
Chemical Formula
[
Mg
4
P
4
O
16
]
-
DFT
Refinement:
X-ray single crystal refinement, R = 0.1007, R
w
= 0.0994
Comment:
unique axis b, cell choice 1
Reference:
Kongshaug, K.O., Fjellvåg, 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
0.71
Mg2
Mg
0.1339
0.5828
0.8798
1
0.71
Mg3
Mg
0.5134
0.6686
0.3938
1
0.63
Mg4
Mg
0.0011
0.6701
0.3846
1
0.79
P1
P
0.488
0.645
0.5859
1
0.71
P2
P
0.8503
0.6002
0.1141
1
0.63
P3
P
0.6496
0.3955
0.8964
1
0.71
P4
P
-0.0044
0.6504
0.5961
1
0.63
O1
O
0.5787
0.5965
0.9299
1
1.58
O2
O
0.0369
0.7735
0.4253
1
1.18
O3
O
0.5851
0.6279
0.7143
1
1.34
O4
O
0.4803
0.6232
0.4771
1
0.87
O5
O
0.9112
0.6126
0.0934
1
1.5
O6
O
0.8792
0.651
0.2222
1
1.11
O7
O
0.8516
0.5192
0.1478
1
0.87
O8
O
0.7528
0.6233
-0.0102
1
1.11
O9
O
0.6387
0.4745
0.8498
1
1.18
O10
O
0.5918
0.3403
0.785
1
1.03
O11
O
0.7491
0.3707
0.9848
1
0.87
O12
O
0.6227
0.3894
0.9709
1
1.18
O13
O
0.0852
0.6474
0.7371
1
1.26
O14
O
-0.0463
0.7283
0.5554
1
0.87
O15
O
0.9297
0.5921
0.571
1
1.26
O16
O
0.014
0.6254
0.5161
1
0.79
N1
N
0.1204
0.501
0.6262
1
1.03
N2
N
0.6261
0.5053
0.6242
1
1.11
N3
N
0.7586
0.2534
0.1335
1
1.03
N4
N
0.7341
0.7513
0.1062
1
1.18
C1
C
0.7169
0.4716
0.7168
1
1.11
C2
C
0.2119
0.5328
0.7085
1
1.11
C3
C
0.7604
0.2203
0.2269
1
0.87
C4
C
0.7403
0.7825
0.204
1
1.03
Edit this structure
Copyright © 2017 Structure Commission of the International Zeolite Association (
IZA-SC
)