NPT
Framework Type
NPT
Powder Diffraction Pattern for Oxonitridophosphate-2
Set Parameters:
2θ range:
°
-
°
Step size:
°2θ
Background:
Polarization factor:
Wavelength:
As specified
CrA1 (2.28970 Å)
CrA2 (2.29361 Å)
Cr (2.29090 Å)
FeA1 (1.93604 Å)
FeA2 (1.93998 Å)
Fe (1.93730 Å)
CuA1 (1.54056 Å)
CuA2 (1.54439 Å)
Cu (1.54180 Å)
MoA1 (0.70930 Å)
MoA2 (0.71359 Å)
Mo (0.71070 Å)
AgA1 (0.55941 Å)
AgA2 (0.56380 Å)
Ag (0.56080 Å)
or
Å
keV
Peak shape parameters
(The pattern is calculated using a pseudo Voigt function with FWHM = sqrt(U + V tan θ + W tan
2
θ))
:
Peak range:
FWHM
Mixing parameter:
%
Peak width:
set UVW at
calculate UVW such that
U =
FWHM =
at
°2θ
V =
FWHM =
at
°2θ
W =
FWHM =
at
°2θ
Intensity scale:
Reference peak, scaled to
,
is the
highest peak in 2θ range
peak closest to
°2θ
reflection (hkl)
Plot parameters:
Output:
on screen
Postscript
HP-GL
ASCII
Size:
small (410x310)
medium (640x480)
large (880x650)
Intensity axis:
-
List hkl and intensity
plot powder pattern
Crystal data:
Composition:
|
Ba
152
Cl
100.32
| [
P
288
O
84.32
N
491.68
]
-
NPT
Refined composition:
|
Ba
152
Cl
100.32
| [
P
288
O
84.08
N
491.92
]
-
NPT
Space group:
Fm-3c
(# 226)
Setting:
Cell parameters:
a
=
26.8559Å
b
=
26.8559Å
c
=
26.8559Å
α =
90.00°
β =
90.00°
γ =
90.00°
Refinement:
X-ray (synchrotron) Rietveld refinement, R
wp
=0.1205, R
p
=0.0895
Reference:
Sedlmaier, S.J., Döblinger, M., Oeckler, O., Weber, J., Schmedt auf der Günne, J. and Schnick, W.
J. Am. Chem. Soc.
,
133
, 12069-12078 (2011)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Ba1
Ba
0.10548
0.25
0.25
1
2.28
Ba2
Ba
0.00
0.14017
0.13339
1
3.05
Ba3
Ba
0.00
0.00
0.00
1
1.55
P1
P
0.62375
0.61824
0.69618
1
0.58
P2
P
0.25
0.94411
0.94411
1
1.81
Cl1
Cl
0.06886
0.06886
0.06886
1
1.14
Cl2
Cl
0.29686
0.00
0.75929
0.378
1.14
N1
N
0.00
0.93313
0.73366
0.854
2.56
O1
O
0.00
0.93313
0.73366
0.146
2.56
N2
N
0.33335
0.32914
0.40254
0.854
2.56
O2
O
0.33335
0.32914
0.40254
0.146
2.56
N3
N
0.25
0.85913
0.85913
0.854
2.56
O3
O
0.25
0.85913
0.85913
0.146
2.56
N4
N
0.58401
0.57118
0.69843
0.854
2.56
O4
O
0.58401
0.57118
0.69843
0.146
2.56
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
