Database of Zeolite Structures
 
Framework Type NPT
Powder Diffraction Pattern for Oxonitridophosphate-2
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: F m -3 c   (# 226)   
  Cell parameters: a = 26.8541 Å b = 26.8541Å c = 26.8541 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Ba152Cl100.32|8 [P288N491.68O84.32]8-NPT
  Refinement: X-ray (synchrotron) Rietveld refinement, Rwp=0.1205, Rp=0.0895
  Reference: Sedlmaier, S.J., Döblinger, M., Oeckler, O., Weber, J., Schmedt auf der Günne, J. and Schnick, W.
J. Am. Chem. Soc., 133, 12069-12078 (2011)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Ba1
Ba
0.10548 0.25 0.25 1 2.28
  Ba2
Ba
0 0.14017 0.13339 1 3.05
  Ba3
Ba
0 0 0 1 1.55
  P1
P
0.62375 0.61824 0.69618 1 0.58
  P2
P
0.25 0.94411 0.94411 1 1.81
  Cl1
Cl
0.06886 0.06886 0.06886 1 1.14
  Cl2
Cl
0.29686 0 0.75929 0.378 1.14
  N1
N
0 0.93313 0.73366 0.854 2.56
  O1
O
0 0.93313 0.73366 0.146 2.56
  N2
N
0.33335 0.32914 0.40254 0.854 2.56
  O2
O
0.33335 0.32914 0.40254 0.146 2.56
  N3
N
0.25 0.85913 0.85913 0.854 2.56
  O3
O
0.25 0.85913 0.85913 0.146 2.56
  N4
N
0.58401 0.57118 0.69843 0.854 2.56
  O4
O
0.58401 0.57118 0.69843 0.146 2.56