Database of Zeolite Structures
 
Framework Type AVE
Powder Diffraction Pattern for AlPO-78
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: R -3   (# 166)   Setting hexagonal
  Cell parameters: a = 12.9291 Å b = 12.9291Å c = 61.4549 Å
    α = 90° β = 90° γ = 120 °
  Refinement: X-ray Rietveld refinement, R(sub>p=0.0255, Rwp=0.033
  Reference: Yuhas, B.D., Mowat, J.P.S., Miller, M.A. and Sinkler, W.
Chem. Mater., 30, 582-586 (2018)

Yuhas, B.D., Mowat, J.P.S., Miller, M.A. and Sinkler, W.
private communication, , (2019)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Al1
Al
0.2381 0.243 0.02469 1 3.21
  Al2
Al
0.4196 0.3322 -0.0637 1 3.21
  Al3
Al
0.4266 0.3372 0.10318 1 3.21
  Al4
Al
0.4286 0.3367 -0.14119 1 3.21
  P1
P
0.2388 0.2452 -0.02541 1 3.21
  P2
P
0.335 0.4252 0.06275 1 3.21
  P3
P
0.3344 0.421 -0.10378 1 3.21
  P4
P
0.3283 0.4204 0.14187 1 3.21
  O1
O
0.2775 0.2841 -0.0022 1 3.39
  O2
O
0.0866 0.1986 0.02775 1 3.39
  O3
O
0.2593 0.126 0.0314 1 3.39
  O4
O
0.3232 0.3686 0.0407 1 3.39
  O5
O
0.3383 0.3195 -0.0413 1 3.39
  O6
O
0.438 0.552 0.06175 1 3.39
  O7
O
0.221 0.4263 0.06846 1 3.39
  O8
O
0.359 0.3578 0.0803 1 3.39
  O9
O
0.3509 0.354 -0.0855 1 3.39
  O10
O
0.572 0.448 0.10329 1 3.39
  O11
O
0.4112 0.198 0.10154 1 3.39
  O12
O
0.3502 0.337 0.1265 1 3.39
  O13
O
0.3399 0.3696 -0.1252 1 3.39
  O14
O
0.331 0.3827 0.1655 1 3.39
  O15
O
0.423 0.5542 0.13816 1 3.39
  O16
O
0.208 0.408 0.13486 1 3.39