GIS: XPD Pattern

Framework Type GIS

Powder Diffraction Pattern for Garronite

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:	I -4 m 2	(# 119)
	Cell parameters:	a = 9.9266 Å	b = 9.9266Å	c = 10.3031 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Al₆Si₁₀O₃₂]-GIS
	Refinement:	X-ray Rietveld refinement, R_exp=0.047, R_wp=0.127, R_F²=0.111

Reference:

Artioli, G.
Am. Mineral., 77, 189-196 (1992)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	NA1	Na	0	0.281	0.223	0.1	6.32
	CA1	Ca	0	0.352	0.094	0.197	8.69
	CA2	Ca	0	0.238	0.107	0.155	8.69
	SI1	Si	0.1607	0.1607	0.5	0.65	3.08
	SI2	Si	0.3421	0.1579	0.25	0.65	4.03
	AL1	Al	0.1607	0.1607	0.5	0.35	3.08
	AL2	Al	0.3421	0.1579	0.25	0.35	4.03
	O11	O	0.1746	0	0.5351	1	2.68
	O12	O	0.3078	0	0.2192	1	2.53
	O2	O	0.2922	0.2488	0.1244	1	6.71
	H2O1	O2-(H2O)	0	0	0.159	1	9.24
	H2O21	O2-(H2O)	0.105	0.395	0.25	0.14	2.05
	H2O22	O2-(H2O)	0.161	0.433	0.234	0.24	2.05
	H2O3	O2-(H2O)	0	0.173	0.981	0.39	16.58