RHO: XPD Pattern

Framework Type RHO

Powder Diffraction Pattern for Rho, Deuterated Berylloarsenate

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 2 3	(# 197)
	Cell parameters:	a = 14.001 Å	b = 14.001Å	c = 14.001 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Be₂₄As₂₄O₉₆]-RHO
	Refinement:	Combined X-ray and neutron Rietveld refinement, neutron R_wp=0.041, X-ray R_wp=0.145

Reference:

Parise, J.B., Corbin, D.R., Gier, T.E., Harlow, R.L., Abrams, L. and Von Dreele, R.B.
Zeolites, 12, 360-368 (1992)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	RB1	Rb	0.5	0	0	1	4.89
	RB2	Rb	0.1903	0.1903	0.1903	1	7.74
	RB3	Rb	0.3716	0.3716	0.3716	0.87	7.74
	RB4	Rb	0.244	0	0	0.25	7.74
	BE1	Be	0.2173	0.9311	0.3717	1	4.34
	AS1	As	0.27446	0.12749	0.42737	1	0.79
	O1	O	0.2296	0.2349	0.3988	1	1.5
	O2	O	0.3882	0.1265	0.3899	1	0.95
	O3	O	0.2852	0.1055	0.5429	1	4.42
	O4	O	0.2094	0.0467	0.3679	1	1.34
	D2O1	O2-(D2O)	0.244	0	0	0.1	4.74
	D2O2	O2-(D2O)	0.066	0.066	0.066	0.23	4.74
	D2O3	O2-(D2O)	0.441	0.441	0.441	0.07	4.74