STI: XPD Pattern

Framework Type STI

Powder Diffraction Pattern for Stellerite

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:	F m m m	(# 69)
	Cell parameters:	a = 13.599 Å	b = 18.222Å	c = 17.863 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Al_15.86Fe_0.12Si_56.04O₁₄₄]-STI
	Refinement:	X-ray single crystal refinement, R_w=0.082

Reference:

Galli, E. and Alberti, A.
Bull. Soc. fr. Minéral. Cristallogr., 98, 11-18 (1975)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	CA1	Ca	0.5	0	0.291	1	3.23
	SI1	Si	0.3857	0.3072	0.3769	0.778	0.78
	SI3	Si	0.3013	0.4112	0.5	0.778	0.85
	SI4	Si	0.3883	0.1833	0.5	0.778	0.83
	SI5	Si	0.25	0.25	0.25	0.778	1.04
	AL1	Al	0.3857	0.3072	0.3769	0.222	0.78
	AL3	Al	0.3013	0.4112	0.5	0.222	0.85
	AL4	Al	0.3883	0.1833	0.5	0.222	0.83
	AL5	Al	0.25	0.25	0.25	0.222	1.04
	O1	O	0.3175	0.3046	0.3018	1	2.46
	O3	O	0.3721	0.2321	0.4251	1	3.07
	O4	O	0.3577	0.3802	0.4239	1	2.87
	O7	O	0.5	0.3141	0.3493	1	2.1
	O8	O	0.3135	0.1129	0.5	1	2.37
	O9	O	0.31	0.5	0.5	1	2.44
	O10	O	0.5	0.1495	0.5	1	2.13
	H2O1	O2-(H2O)	0.395	0.098	0.313	0.2	4.9
	H2O2	O2-(H2O)	0.5	0.128	0.303	0.8	7.8
	H2O3	O2-(H2O)	0.459	0	0.423	0.37	3.3
	H2O4	O2-(H2O)	0.376	0	0.39	0.45	13
	H2O5	O2-(H2O)	0.459	0.5	0.339	0.43	4.5
	H2O6	O2-(H2O)	0.368	0.5	0.312	0.62	10.8
	H2O7	O2-(H2O)	0.321	0.056	0.288	0.2	9.1