Bandlist 28 28

Raman bandlist of Kalicinite

Title
Raman bandlist of Kalicinite
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Data
Individual bands
Sum all bands
Sum bands by isotopes
Sum bands for an individual isotope:
Representation
Simple
Gaussian
Peaks
Data
Unit:  Range: Valid spectral range(s): 30.0 - 3200.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2024): Raman bandlist of Kalicinite. Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_KALICINITE
Publication(s)
Type
Raman scattering
Description
FIR-MIR Raman bandlist of natural Kalicinite at 295K
Number of bands
28
Comments
little available data with some missing or inconsistent info on some bands
Constituent and primary specie
Constituent
Kalicinite
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
35 ± 1 35 ± 1 6 ± 0.5 0.26 s
νLT (Ag)
νLT (Bg)
translation
libration
translation
libration
(HCO3)-
K⁺
(HCO3)-
K⁺



79.5 ± 1 79.5 ± 1 4.5 ± 0.5 0.55 s
νLT (Bg)
νT (Ag)
translation
libration
translation
(HCO3)-
K⁺
(HCO3)-
K⁺



90 ± 1 90 ± 1 10 ± 0.5 0.035 w
νLT (Bg)
translation
libration
(HCO3)-
K⁺

106.5 ± 1 106.5 ± 1 9 ± 2 1.65 vs
νLT (Ag)
translation
libration
(HCO3)-
K⁺

113 ± 1 113 ± 1 8 ± 2 0.75 vs
νLT (Bg)
translation
libration
(HCO3)-
K⁺

128 ± 1 128 ± 1 0.003 vvw
νT (Ag)
translation
(HCO3)-
K⁺

136 ± 1.5 136 ± 1.5 7 ± 2 0.4 s
νLT (Bg)
translation
libration
(HCO3)-
K⁺

146 ± 1.5 146 ± 1.5 5.5 ± 1.5 0.05 w
νLT
translation
libration
(HCO3)-
K⁺

150 ± 1 150 ± 1 0.003 vvw
νLT
translation
libration
(HCO3)-
K⁺

184 ± 2 184 ± 2 19 ± 1 2 vs
νLT (Bg)
νLT (Ag)
translation
libration
translation
libration
(HCO3)-
(HCO3)-



214 ± 1 214 ± 1 17 ± 1 0.017 vw
νL (Ag)
νL (Bg)
νL (Ag)
libration
libration
libration
(HCO3)-
(HCO3)-
(HCO3)-





223 ± 1 223 ± 1 15 ± 1 0.1 m
νLT (Bg)
translation
libration
(HCO3)-
K⁺

636.5 ± 1.5 636.5 ± 1.5 6 ± 1 0.25 s
δ OCO (Ag)
δ OCO (Bg)
bending sym. in-p (scissoring)
bending sym. in-p (scissoring)
-O-(-)C(-)-O-
-O-(-)C(-)-O-
(HCO3)-
(HCO3)-



677 ± 1.5 677 ± 1.5 5.5 ± 1 0.1 m
δ OCO (Ag)
δ OCO (Bg)
bending sym. in-p (scissoring)
bending sym. in-p (scissoring)
O=C(-)-O-
O=C(-)-O-
(HCO3)-
(HCO3)-



832 ± 1 832 ± 1 5.5 ± 1 0.075 m
γ CO3 (Bg)
γ CO3 (Ag, Bg)
bending sym. out-p (wagging)
bending sym. out-p (wagging)
(HCO3)-
(HCO3)-
(HCO3)-
(HCO3)-



960 ± 0.5 960 ± 0.5 0.03 w
ν 13CO3 + γ 13COH (Bg)
stretching sym.
(H13C16O3)-
(H13C16O3)-

1030 ± 1.5 1030 ± 1.5 9 ± 1 1 vs
ν CO3 + γ COH (Bg)
ν CO3 + γ COH (Ag)
stretching sym.
bending out-p
stretching sym.
(HCO3)-
⋝ C-O-H
(HCO3)-
(HCO3)-
(HCO3)-



1240 ± 1 1240 ± 1 35 ± 10 0.05 w
2 δ OCO
bending sym. in-p (scissoring)
O=C(-)-O-
(HCO3)-

1282.5 ± 1.5 1282.5 ± 1.5 34 ± 5 0.25 s
ν CO3 + δ COH +ν OH (Ag, Bg)
stretching asym.
bending in-p
stretching
(HCO3)-
⋝ C-O-H
-O-H
(HCO3)-
double
1449 ± 1 1449 ± 1 15 ± 5 0.01 vw
ν CO3 + δ COH (Ag)
stretching asym.
bending in-p
(HCO3)-
⋝ C-O-H
(HCO3)-
double
1653 ± 1 1653 ± 1 20 ± 1 0.008 vw
ν CO3 + δ COH (Ag)
stretching asym.
bending in-p
(HCO3)-
⋝ C-O-H
(HCO3)-

1682.5 ± 1.5 1682.5 ± 1.5 18 ± 4 0.045 w
ν CO3 + δ COH (Bg)
stretching asym.
bending in-p
(HCO3)-
⋝ C-O-H
(HCO3)-

1816 ± 1.5 1816 ± 1.5 40 ± 10 0.01 vw
ν CO3 + γ CO3 + γ COH
bending sym. out-p (wagging)
stretching sym.
bending out-p
(HCO3)-
(HCO3)-
⋝ C-O-H
(HCO3)-

2567 ± 1 2567 ± 1 235 ± 40 2 vvs
ν OH (Bg)
stretching
-O-H
(HCO3)-
double
2797 ± 5 2797 ± 5 100 ± 50 0.014 vw
?
unknown
(HCO3)-

2926 ± 2 2926 ± 2 65 ± 5 0.04 w
?
unknown
(HCO3)-

2995 ± 10 2995 ± 10 80 ± 30 0.01 vw
3 (ν CO3 +γ COH)
stretching sym.
bending out-p
(HCO3)-
⋝ C-O-H
(HCO3)-

3110 ± 3 3110 ± 3 145 ± 10 0.015 vw
?
unknown
(HCO3)-

Spectral range type(s)
MIR, FIR
Spectral range(s)
30 - 3200 cm-1
Reference position Raman
1030 cm-1

Versions

Release date
2024-12-27 12:04:56 UTC+0000
Version (Date)
#1 (2024-12-27 12:04:56 UTC+0000, Updated: 2024-12-27 12:04:56 UTC+0000)
History
Date Mode Version Status Comments
2024-08-03 21:56:39 UTC+0000 first import #1 valid version
Analysis
compilation of data from Lucazeau and Novak (1973) and Rudolph et al. (2006), + data analysis of two Kalicinite spectra from RRUFF. Most attributions using WURM theoretical database.
Quality flag
3
Validation date
2024-08-11
Validators