EDI: XPD Pattern

Framework Type EDI

Powder Diffraction Pattern for Na-exchanged K-F

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 2₁ m	(# 113)
	Cell parameters:	a = 10.056 Å	b = 10.056Å	c = 6.68 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Al_2.5Si_2.5O₁₀]₈-EDI
	Refinement:	X-ray powder refinement, R_I=0.17

Reference:

Baerlocher, Ch. and Barrer, R.M.
Z. Kristallogr., 140, 10-26 (1974)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	NA1	Na	0.242	0.258	-0.059	0.78	1.9
	NA21	Na	-0.101	0.399	0.324	0.92	2.6
	NA22	Na	0	0.5	0.325	0.6	0.4
	SI1	Si	0	0	0	0.5	4.5
	SI2	Si	0.127	0.134	0.375	0.5	1
	AL1	Al	0	0	0	0.5	4.5
	AL2	Al	0.127	0.134	0.375	0.5	1
	O1	O	0.099	0.093	0.133	1	2.7
	O2	O	-0.018	0.184	0.466	1	3.7
	O3	O	0.24	0.26	0.389	1	0.9
	H2O4	O2-(H2O)	0.147	0.353	-0.272	0.5	1.7
	H2O5	O2-(H2O)	0.112	0.387	-0.054	0.52	1.8
	H2O6	O2-(H2O)	0	0.5	-0.181	0.36	1.8