Database of Zeolite Structures
 
Framework Type -IVY
Powder Diffraction Pattern for ITQ-70
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 =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 62 2 2   (# 180)   
  Cell parameters: a = 19.295 Å b = 19.295Å c = 19.508 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |TDEAP+6| [Si63O138H18]--IVY
TDEAP+ = C16H40N4P+ = tetrakis(diethylamino)phosphanium ion
= tetrakis(diethylamino)phosphonium
SMILES: CCN(CC)[P+](N(CC)CC)(N(CC)CC)N(CC)CC
;Images:  stick or 
  Refinement: Rietveld refinement
  Reference: Tirado, J.I., Sala, A., Bordes, A., Das, P.P., Palatinus, L., Nicolopoulos, S., Jordá, J.L., Vidal-Moya, A., Blasco, T., Sastre, G., Valencia, S. and Rey, F.
Angew. Chem. Int. Ed. , 64, e202416515 (2025)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.5 0.5 0.3333 1 1
  Si2
Si
0.3063 0.3913 0.4708 1 1
  Si3
Si
0.7044 0.405 0.38742 1 1
  Si4
Si
0.4203 0.2336 0.3304 1 1
  Si5
Si
0.4419 0.353 0.4366 1 1
  Si6
Si
0.6016 0.4239 0.5037 1 1
  O1
O
0.6235 0.3995 0.5755 1 1.5
  O2
O
0.2716 0.3928 0.3962 1 1.5
  O3
O
0.3621 0.3508 0.4663 1 1.5
  O4
O
0.6671 0.3329 0.3333 1 1.5
  O5
O
0.4156 0.2674 0.4042 1 1.5
  O6
O
0.5117 0.2579 0.3191 1 1.5
  OH7
O
0.3653 0.1379 0.3301 1 1.5
  O8
O
0.638 0.3971 0.4411 1 1.5
  O9
O
0.5059 0.376 0.4974 1 1.5
  OH10
O
0.2331 0.3388 0.5221 1 1.5
  O11
O
0.6396 0.5195 0.5011 1 1.5
  O12
O
0.4798 0.4232 0.3799 1 1.5
  P1
P
0.0724 0.7561 0.3784 0.5 2
  N1
N
0.1243 0.8408 0.3374 0.5 2
  N2
N
0.0655 0.7753 0.4584 0.5 2
  N3
N
-0.0169 0.7053 0.3449 0.5 2
  N4
N
0.1172 0.7041 0.3699 0.5 2
  C1
C
0.2002 0.8596 0.3026 0.666 2
  C2
C
0.2663 0.9433 0.321 0.75 2
  C3
C
0.09 0.8917 0.3186 0.666 2
  C4
C
0.076 0.928 0.3827 0.75 2
  C5
C
-0.0136 0.7301 0.4945 0.666 2
  C6
C
-0.0147 0.78 0.555 0.75 2
  C7
C
0.1155 0.8589 0.4855 0.666 2
  C8
C
0.178 0.8611 0.535 0.75 2
  C9
C
-0.09 0.674 0.3877 0.666 2
  C10
C
-0.1429 0.7059 0.3621 0.75 2
  C11
C
-0.0291 0.656 0.2817 0.666 2
  C12
C
-0.007 0.593 0.2973 0.75 2
  C13
C
0.1334 0.6649 0.4271 0.666 2
  C14
C
0.123 0.5844 0.4058 0.75 2
  C15
C
0.1479 0.6968 0.3018 0.666 2
  C16
C
0.089 0.6172 0.2689 0.75 2


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