Database of Zeolite Structures
 
Framework Type NPO
Powder Diffraction Pattern for Lithium hydrogen oxonitridophosphate chloride
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: P n a 21   (# 33)   
  Cell parameters: a = 4.753 Å b = 14.208Å c = 8.203 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |LixH6-x-y+zClz|2 [P6N12-yOy]2-NPO
  Refinement: X-ray single crystal refinement on F2 with SHELXL, R1 = 0.051, wR2 = 0.127
  Reference: Correll, S., Oeckler, O., Stock, N. and Schnick, W.
Angew. Chem. Int. Ed., 42, 3549-3552 (2003)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  P1
P
0.8233 0.4357 0.1421 1 0.91
  P2
P
0.6749 0.5033 -0.1774 1 0.89
  P3
P
0.7917 0.3092 -0.123 1 1.01
  N1
N
0.7703 0.5199 0.0041 1 1.26
  N2
N
0.707 0.3971 -0.2369 1 1.11
  N3
N
0.7442 0.3325 0.0672 1 1.03
  N4
N
0.35 0.5398 -0.1923 1 1.03
  N5
N
0.6184 0.2153 -0.1677 1 0.95
  N6
N
0.1515 0.4292 0.1987 1 1.11
  Cl1
Cl
0.989 0.251 0.441 0.64 12.5
  Li1
Li
0.833 0.145 0.623 0.54 2.61
  Li2
Li
0.181 0.602 0.008 0.5 2.61
  Li3
Li
0.862 0.203 0.2 0.43 2.61