Database of Zeolite Structures
 
Framework Type DFT
Powder Diffraction Pattern for Magnesium Phosphate UiO-20
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    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 tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
       set UVW at: U =   V =   W =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
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 [Mg4P4O16]-DFT
  Refinement: X-ray single crystal refinement, R = 0.1007, Rw = 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