SOD: XPD Pattern

Framework Type SOD

Powder Diffraction Pattern for Sodalite Octahydrate

Input Parameters

	Wavelength:	or
	2θ range:	° - °
	Step size:	°2θ
	Polarization factor:
	Background:
	Reference peak is	highest peak in 2θ range
		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 = at °2θ
			FWHM = at °2θ
			FWHM = at °2θ

Select Output

List hkl and intensity

List powder pattern

plot powder pattern

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Crystal Data
	Space Group:	P -4 3 n	(# 218)
	Cell parameters:	a = 8.848 Å	b = 8.848Å	c = 8.848 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Al₆Si₆O₂₄]-SOD
	Refinement:	X-ray Rietveld refinement, R_wp=0.091, R_F=0.047

Reference:

Felsche, J., Luger, S. and Baerlocher, Ch.
Zeolites, 6, 367-372 (1986)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	NA	Na	0.1504	0.1504	0.1504	0.75	3.71
	SI1	Si	0.25	0	0.5	1	0.79
	AL1	Al	0.25	0.5	0	1	1.18
	O1	O	0.1366	0.4338	0.149	1	1.5
	H2O	O2-(H2O)	0.3753	0.3753	0.3753	1	3.08