BEC: XPD Pattern

Framework Type BEC

Powder Diffraction Pattern for ITQ-17 (Beta polymorph C)

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 4₂/m m c	(# 131)
	Cell parameters:	a = 12.823 Å	b = 12.823Å	c = 13.345 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Si_20.6Ge_11.4O₆₄]-BEC
	Refinement:	X-ray Rietveld refinement, R_p = 0.062, R_wp = 0.081, R_exp = 0.032

Reference:

Corma, A., Navarro, M.T., Rey, F., Rius, J. and Valencia, S.
Angew. Chem. Int. Ed., 40, 2277-2280 (2001)3.0.co;2-o>

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	Si1	Si	0.3777	0.1259	0.1143	0.54	2.4
	Ge1	Ge	0.3777	0.1259	0.1143	0.46	2.4
	Si2	Si	0.1915	0.1915	0.25	0.72	2.4
	Ge2	Ge	0.1915	0.1915	0.25	0.28	2.4
	Si3	Si	0	0.1229	0.116	0.77	2.4
	Ge3	Ge	0	0.1229	0.116	0.23	2.4
	O1	O	0	0	0.1303	1	2.4
	O2	O	0.0994	0.1764	0.1705	1	2.4
	O3	O	0.3486	0	0.1278	1	2.4
	O4	O	0.5	0.1481	0.1555	1	2.4
	O5	O	0.301	0.1772	0.1954	1	2.4
	O6	O	0.3543	0.1583	0	1	2.4
	O7	O	0	0.1635	0	1	2.4