Database of Zeolite Structures
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-CHI
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-CHI
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-CHI
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Chiavennite
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Chiavennite
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Powder Pattern
Framework Type
-CHI
Powder Diffraction Pattern for Chiavennite
Input Parameters
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
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 tan
2
θ)
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
Crystal Data
Space Group:
P n a b
(# 60)
Cell parameters:
a
=
8.729 Å
b
=
31.326Å
c
=
4.903 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
Ca
4
Mn
4
(H
2
O)
8
|
[
Be
8
Si
20
O
52
(OH)
8
]
-
-CHI
Refinement:
X-ray single crystal refinement, R=0.041
Comment:
non-standard -cba setting
Reference:
Tazzoli, V., Domeneghetti, M.C., Mazzi, F. and Cannillo, E.
Eur. J. Mineral.
,
7
, 1339-1344 (1995)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
CA
Ca
0.25
0.08789
0
1
1.45
MN
Mn
0
0
0
1
1.2
SI1
Si
0.25
0.00131
0.5
1
0.98
SI2
Si
0.58376
0.23216
0.10475
1
1.46
SI3
Si
0.14247
-0.13511
0.2436
1
1.53
BE1
Be
-0.00037
0.05722
-0.42986
1
0.69
O1
O
0.13917
-0.02785
0.31336
1
1.22
O2
O
0.1517
0.03243
-0.29572
1
1.21
O3
O
0.04143
0.23906
0.13475
1
3.23
O4
O
0.25
-0.24779
0
1
2.25
O5
O
0.25
-0.11875
0
1
6.1
O6
O
0.25
-0.13872
0.5
1
0.28
O7
O
0.07997
-0.18239
0.17734
1
2.7
O8
O
0.00055
-0.10438
0.2705
1
1.63
OH
O1-(OH)
0.01254
0.05814
0.24296
1
1.63
H2O
O2-(H2O)
0.15815
0.14739
0.26022
1
2.93
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IZA-SC
)