FAU: XPD Pattern

Framework Type FAU

Powder Diffraction Pattern for Na-X, Hydrated

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

Warning: Trying to access array offset on value of type null in /var/www/IZA-SC/pow_pat.php on line 456

Warning: Trying to access array offset on value of type null in /var/www/IZA-SC/pow_pat.php on line 457

Crystal Data
	Space Group:	F d -3	(# 203)
	Cell parameters:	a = 25.028 Å	b = 25.028Å	c = 25.028 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Al₈₈Si₁₀₄O₃₈₄]-FAU
	Refinement:	X-ray single crystal refinement, R=0.09

	Comment:	second origin choice in IT
	Reference:	Olson, D.H. J. Phys. Chem., 74, 2758-2764 (1970)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	NA1	Na	0	0	0	0.54	2.53
	NA2	Na	0.06	0.06	0.06	0.24	0.5
	NA3	Na	0.23	0.23	0.23	0.39	0.5
	NA4	Na	0.238	0.238	0.238	0.36	0.5
	SI1	Si	-0.05291	0.12457	0.03509	1	1.16
	SI2	Si	-0.05352	0.03671	0.12309	0.08	1.04
	AL2	Al	-0.05352	0.03671	0.12309	0.92	1.04
	O1	O	-0.1099	0.0002	0.1054	1	2.2
	O2	O	-0.0025	-0.0041	0.1445	1	1.76
	O3	O	-0.0321	0.073	0.068	1	2.18
	O4	O	-0.0706	0.0772	0.1761	1	2.11
	H2O1	O2-(H2O)	0.074	0.074	0.074	0.36	0.61
	H2O2	O2-(H2O)	0.093	0.086	0.176	0.27	1.66
	H2O3	O2-(H2O)	0.245	0.245	0.245	0.24	0.87
	H2O4	O2-(H2O)	0.281	0.298	0.275	0.13	0.95
	H2O5	O2-(H2O)	0.353	0.345	0.186	0.31	3.58
	H2O6	O2-(H2O)	0.239	0.24	0.392	0.29	3.58
	H2O7	O2-(H2O)	0.174	0.204	0.422	0.18	1.55
	H2O8	O2-(H2O)	0.212	0.387	0.288	0.17	2.82
	H2O9	O2-(H2O)	0.312	0.381	0.2	0.1	1.92
	H2O10	O2-(H2O)	0.258	0.412	0.204	0.14	2.42