FRA
Framework Type
FRA
Powder Diffraction Pattern for Franzinite
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:
|
Na
20.5
K
6.7
Ca
11.7
(SO
4
)
10.0
Cl
0.3
F
0.1
(H
2
O)
2
|
[
Si
29.8
Al
30.2
O
119.7
]
Refined composition:
|
Ca
30.72
S
22
O
70
(H
2
O)
6
|
[
Si
30
Al
30
O
120
]
Space group:
P321
(# 150)
Setting:
Cell parameters:
a
=
12.916Å
b
=
12.916Å
c
=
26.543Å
α =
90°
β =
90°
γ =
120°
Refinement:
X-ray single crystal refinement, R = 0.0596
Reference:
Ballirano, P., Bonaccorsi, E., Maras, A. and Merlino, S.
Can. Mineral.
,
38
, 657-668 (2000)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.5834
0.6684
0.9018
1.0
1.25
Al1
Al
0.4190
0.3332
0.0978
1.0
1.07
Al2
Al
0.5866
0.6658
0.1963
1.0
1.50
Si2
Si
0.4158
0.3323
0.8038
1.0
0.96
Al3
Al
0.5927
0.6770
0.6028
1.0
0.95
Si3
Si
0.4162
0.3365
0.3964
1.0
1.10
Al4
Al
0.7511
0.7511
0.0000
1.0
1.42
Si4
Si
0.2472
0.2472
0.0000
1.0
1.03
Si5
Si
0.7486
0.7495
0.2976
1.0
1.03
Al5
Al
0.2540
0.2515
0.7026
1.0
1.18
Si6
Si
0.7485
0.7485
0.5000
1.0
1.11
Al6
Al
0.2544
0.2544
0.5000
1.0
0.95
O1
O
0.4462
0.2180
0.1051
1.0
5.13
O2
O
0.8750
0.7478
0.2876
1.0
2.21
O3
O
0.2425
0.1159
0.5098
1.0
1.97
O4
O
0.3220
0.0005
0.3468
1.0
2.21
O5
O
0.6710
0.0020
0.6482
1.0
1.97
O6
O
0.6590
0.6760
0.5470
1.0
1.74
O7
O
0.3530
0.3302
0.4504
1.0
1.74
O8
O
0.6690
0.6500
0.1495
1.0
3.87
O9
O
0.3480
0.3510
0.8495
1.0
4.74
O10
O
0.4501
0.2340
0.3901
1.0
1.74
O11
O
0.6660
0.6860
0.9481
1.0
5.68
O12
O
0.3270
0.3070
0.0468
1.0
6.63
O13
O
0.4420
0.5490
0.1995
1.0
2.76
O14
O
0.5410
0.0786
0.3940
1.0
2.05
O15
O
0.6560
0.6730
0.2534
1.0
2.13
O16
O
0.3440
0.3200
0.7537
1.0
4.18
O17
O
0.8880
0.7821
0.6994
1.0
2.37
O18
O
0.4275
0.2200
0.8161
1.0
2.92
O19
O
0.9157
0.4540
0.0863
1.0
5.13
O20
O
0.1200
0.2330
0.0106
1.0
5.84
S1
S
0.3730
0.6760
0.0546
1.0
5.05
S2
S
0.3430
0.7060
0.7415
1.0
6.16
S3
S
0.0250
0.0230
0.1561
1.0
6.32
S4
S
0.3333
0.6667
0.3199
1.0
2.31
S5
S
0.3333
0.6667
0.4884
1.0
1.90
H2O1
O2-(H2O)
0.0090
0.0390
0.6040
1.0
8.69
Ca1
Ca
0.6667
0.3333
0.8189
1.0
2.92
Ca2
Ca
0.0000
0.0000
0.4900
0.50
15.79
Ca3
Ca
0.0000
0.0000
0.7218
0.36
2.68
Ca31
Ca
0.0000
0.0000
0.7477
0.18
2.68
Ca32
Ca
0.0000
0.0000
0.7009
0.22
2.68
Ca4
Ca
0.0000
0.0000
0.0318
0.27
4.74
Ca41
Ca
0.0000
0.0000
0.0000
0.07
4.74
Ca5
Ca
0.6667
0.3333
0.3733
1.0
2.18
Ca6
Ca
0.6667
0.3333
0.0635
0.37
4.03
Ca61
Ca
0.6667
0.3333
0.1339
0.25
4.03
Ca1
Ca
0.5030
0.5030
0.0000
0.42
3.71
Ca11
Ca
0.4500
0.5440
0.0150
0.14
3.71
Ca2
Ca
0.7815
0.5649
0.5960
0.91
2.28
Ca3
Ca
0.4909
0.5140
0.3017
0.66
3.13
Ca4
Ca
0.5015
0.5015
0.5000
0.81
2.24
Ca5
Ca
0.8490
0.6967
0.8973
0.29
3.24
Ca51
Ca
0.8060
0.5860
0.9164
0.12
3.24
Ca52
Ca
0.8730
0.7600
0.8870
0.15
3.24
Ca53
Ca
0.8290
0.6500
0.9030
0.11
3.24
Ca6
Ca
0.8340
0.6655
0.2001
0.33
2.68
Ca61
Ca
0.7720
0.5560
0.2169
0.15
2.68
Ca62
Ca
0.8730
0.7260
0.1849
0.13
2.68
Ca63
Ca
0.7950
0.6050
0.2139
0.12
2.68
O21
O
0.6170
0.3200
0.9054
1.0
9.47
O22
O
0.3750
0.6030
0.0207
1.0
12.63
O23
O
0.4880
0.7360
0.0760
1.0
12.63
O24
O
0.4010
0.7860
0.7078
1.0
7.90
O25
O
0.7300
0.4700
0.2250
1.0
5.53
O26
O
0.7280
0.3990
0.2290
1.0
9.47
O27
O
0.0460
0.1260
0.1310
1.0
6.32
O28
O
0.1130
0.0780
0.1840
1.0
14.21
O29
O
0.0450
0.0420
0.1130
1.0
10.26
O30
O
0.3333
0.6667
0.2650
1.0
7.34
O31
O
0.3960
0.7890
0.3390
1.0
4.18
O32
O
0.3333
0.6667
0.5433
1.0
4.58
O33
O
0.3970
0.7910
0.4698
1.0
3.32
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
