CHA: XPD Pattern

Framework Type CHA

Powder Diffraction Pattern for Chabazite

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:	R -3 m	(# 166)
	Cell parameters:	a = 9.459 Å	b = 9.459Å	c = 9.459 Å
		α = 94.07°	β = 94.07°	γ = 94.07 °
	Chemical Formula	[Al_11.4Si_24.6O₇₂]-CHA
	Refinement:	X-ray single crystal refinement, R=0.05

	Comment:	rhombohedral setting
	Reference:	Calligaris, M., Nardin, G. and Randaccio, L. Zeolites, 3, 205-208 (1983)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	K1	K	0.2222	0.2222	0.2222	0.97	2.075
	K2	K	0.5611	0.5611	0.2506	0.15	9.017
	K3	K	0.5255	0.5255	0.1064	0.22	9.96
	SI1	Si	0.1033	0.3331	0.8743	0.68	0.89
	AL1	Al	0.1033	0.3331	0.8743	0.32	0.89
	O1	O	0.2665	-0.2665	0	1	2.375
	O2	O	0.1506	-0.1506	0.5	1	2.076
	O3	O	0.2503	0.2503	0.893	1	2.216
	O4	O	0.0204	0.0204	0.3193	1	2.213
	H2O1	O2-(H2O)	0	0.5	0.5	0.61	12.633
	H2O2	O2-(H2O)	0.7387	0.7387	0.4784	0.77	8.133
	H2O3	O2-(H2O)	0.4469	0.4469	0.226	0.13	12.633