RHO: XPD Pattern

Framework Type RHO

Powder Diffraction Pattern for Pahasapaite

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 = 13.781 Å	b = 13.781Å	c = 13.781 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	[Be₂₄P₂₄O₉₆]-RHO
	Refinement:	X-ray single crystal refinement, R_w=0.035

Reference:

Rouse, R.C., Peacor, D.R. and Merlino, S.
Am. Mineral., 74, 1195-1202 (1989)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	LI	Li	0.3013	0.3013	0.3013	1	1.89
	LI	Li	0.3013	0.3013	0.3013	1	1.89
	NA	Na	0.3615	0.0357	0.0301	0.008	3.66
	K1	K	0.3615	0.0357	0.0301	0.05	3.66
	CA	Ca	0.3615	0.0357	0.0301	0.229	3.66
	BE	Be	0.4207	0.121	0.2675	1	0.76
	P1	P	0.2771	0.124	0.4224	1	0.71
	O1	O	0.2246	0.2178	0.3914	1	0.95
	O2	O	0.3781	0.1245	0.3766	1	1.16
	O3	O	0.3791	0.0329	0.2041	1	1.18
	O4	O	0.216	0.0383	0.3889	1	1.16
	H2O1	O2-(H2O)	0.3851	0.3851	0.3851	1	3.08
	H2O2	O2-(H2O)	0.4768	0	0	0.5	1.68
	H2O3	O2-(H2O)	0.2171	0.1095	0.0714	0.5	4
	H2O4	O2-(H2O)	0.2459	0.0765	0.0504	0.5	6.58