TER
Framework Type
TER
Powder Diffraction Pattern for Terranovaite
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
4.2
K
0.2
Mg
0.2
Ca
3.7
(H
2
O)
>29
|
[
Al
12.3
Si
67.7
O
160
]
Refined composition:
|
Na
4.23
K
0.167
Mg
0.167
Ca
3.74
|
[
Al
12.32
Si
67.68
O
160
]
Space group:
Cmcm
(# 63)
Setting:
Cell parameters:
a
=
9.747Å
b
=
23.880Å
c
=
20.068Å
α =
90°
β =
90°
γ =
90°
Refinement:
X-ray single crystal refinement, R = 0.071, R
w
= 0.068
Reference:
Galli, E., Quartieri, S., Vezzalini, G., Alberti, A. and Franzini, M.
Am. Mineral.
,
82
, 423-429 (1997)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.0
0.4524
0.3281
0.846
1.01
Al1
Al
0.0
0.4524
0.3281
0.154
1.01
Si2
Si
0.0
0.5440
0.4396
0.846
1.18
Al2
Al
0.0
0.5440
0.4396
0.154
1.18
Si3
Si
0.7919
0.3604
0.3728
0.846
1.28
Al3
Al
0.7919
0.3604
0.3728
0.154
1.28
Si4
Si
0.7917
0.6392
0.4694
0.846
1.13
Al4
Al
0.7917
0.6392
0.4694
0.154
1.13
Si5
Si
0.0
0.1806
0.4414
0.846
1.07
Al5
Al
0.0
0.1806
0.4414
0.154
1.07
Si6
Si
0.0
0.7321
0.4365
0.846
1.01
Al6
Al
0.0
0.7321
0.4365
0.154
1.01
Si7
Si
0.0
0.2697
0.3272
0.846
1.15
Al7
Al
0.0
0.2697
0.3272
0.154
1.15
Si8
Si
0.0
0.8252
0.3289
0.846
1.02
Al8
Al
0.0
0.8252
0.3289
0.154
1.02
O1
O
0.0
0.4692
0.25
1.0
3.41
O2
O
0.0
0.5113
0.3679
1.0
3.97
O3
O
0.1367
0.4160
0.3453
1.0
3.74
O4
O
0.0
0.5
0.5
1.0
5.66
O5
O
0.8630
0.5836
0.4415
1.0
3.97
O6
O
0.1958
0.3583
0.4512
1.0
5.04
O7
O
0.6325
0.3623
0.3488
1.0
3.16
O8
O
0.8661
0.3057
0.3415
1.0
3.47
O9
O
0.3663
0.6374
0.4453
1.0
2.34
O10
O
0.8655
0.6932
0.4377
1.0
3.03
O11
O
0.0
0.2124
0.3685
1.0
2.93
O12
O
0.0
0.7751
0.4970
1.0
3.09
O13
O
0.0
0.7648
0.3656
1.0
2.39
O14
O
0.0
0.2515
0.25
1.0
3.28
O15
O
0.0
0.8123
0.25
1.0
4.01
Na1
Na
0.0
0.0458
0.4442
0.03632
0.7
Na2
Na
0.0
0.0403
0.25
0.05564
1.6
Na3
Na
0.3578
0.4603
0.25
0.07573
9.2
Na4
Na
0.1457
0.0399
0.3495
0.05718
9.5
Na5
Na
0.0
0.6982
0.25
0.04327
9.5
Na6
Na
0.0
0.9509
0.4405
0.04327
9.5
Na7
Na
0.9089
0.1288
0.25
0.04327
9.5
Na8
Na
0.3519
0.4804
0.4598
0.02859
8.2
Na9
Na
0.0
0.9651
0.3547
0.02009
4.1
Na10
Na
0.0
0.5972
0.25
0.04327
11.8
Na11
Na
0.3056
0.1983
0.25
0.03709
9.5
Na12
Na
0.1901
0.0815
0.1907
0.01545
8.7
K1
K
0.0
0.0458
0.4442
0.00142
0.7
K2
K
0.0
0.0403
0.25
0.00218
1.6
K3
K
0.3578
0.4603
0.25
0.00297
9.2
K4
K
0.1457
0.0399
0.3495
0.00224
9.5
K5
K
0.0
0.6982
0.25
0.00170
9.5
K6
K
0.0
0.9509
0.4405
0.00170
9.5
K7
K
0.9089
0.1288
0.25
0.00170
9.5
K8
K
0.3519
0.4804
0.4598
0.00112
8.2
K9
K
0.0
0.9651
0.3547
0.00079
4.1
K10
K
0.0
0.5972
0.25
0.00170
11.8
K11
K
0.3056
0.1983
0.25
0.00145
9.5
K12
K
0.1901
0.0815
0.1907
0.00061
8.7
Mg1
Mg
0.0
0.0458
0.4442
0.00142
0.7
Mg2
Mg
0.0
0.0403
0.25
0.00218
1.6
Mg3
Mg
0.3578
0.4603
0.25
0.00297
9.2
Mg4
Mg
0.1457
0.0399
0.3495
0.00224
9.5
Mg5
Mg
0.0
0.6982
0.25
0.00170
9.5
Mg6
Mg
0.0
0.9509
0.4405
0.00170
9.5
Mg7
Mg
0.9089
0.1288
0.25
0.00170
9.5
Mg8
Mg
0.3519
0.4804
0.4598
0.00112
8.2
Mg9
Mg
0.0
0.9651
0.3547
0.00079
4.1
Mg10
Mg
0.0
0.5972
0.25
0.00170
11.8
Mg11
Mg
0.3056
0.1983
0.25
0.00145
9.5
Mg12
Mg
0.1901
0.0815
0.1907
0.00061
8.7
Ca1
Ca
0.0
0.0458
0.4442
0.03205
0.7
Ca2
Ca
0.0
0.0403
0.25
0.04909
1.6
Ca3
Ca
0.3578
0.4603
0.25
0.06682
9.2
Ca4
Ca
0.1457
0.0399
0.3495
0.05045
9.5
Ca5
Ca
0.0
0.6982
0.25
0.03818
9.5
Ca6
Ca
0.0
0.9509
0.4405
0.03818
9.5
Ca7
Ca
0.9089
0.1288
0.25
0.03818
9.5
Ca8
Ca
0.3519
0.4804
0.4598
0.02523
8.2
Ca9
Ca
0.0
0.9651
0.3547
0.01773
4.1
Ca10
Ca
0.0
0.5972
0.25
0.03818
11.8
Ca11
Ca
0.3056
0.1983
0.25
0.03273
9.5
Ca12
Ca
0.1901
0.0815
0.1907
0.01364
8.7
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
