Bandlist 33 33

Raman bandlist of Nahcolite

Title
Raman bandlist of Nahcolite
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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 - 3600.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2024): Raman bandlist of Nahcolite. Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_NAHCOLITE
Publication(s)
Type
Raman scattering
Description
FIR-MIR Raman bandlist of natural Nahcolite at 295K
Number of bands
33
Comments
limited but relatively consistent set, except for soùe bands above 1800 cm-1. very strong phonon band at 90 cm-1 unassigned.
Constituent and primary specie
Constituent
Nahcolite
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 ± 2 35 ± 2 0.05 w
νLT (Ag)
translation
libration
(CO3)2-
Na⁺

56 ± 2 56 ± 2 0.001 ew
νT (Bg)
translation
(CO3)2-
Na⁺

90 ± 1 90 ± 1 0.42 s
νLT
translation
libration
(CO3)2-
Na⁺

111 ± 1.5 111 ± 1.5 0.55 s
νLT (Bg)
νLT (Ag)
translation
libration
translation
libration
(CO3)2-
(CO3)2-
double
double

122 ± 1.5 122 ± 1.5 0.07 m
νLT (Ag)
translation
libration
(CO3)2-

141.5 ± 1 141.5 ± 1 0.44 s
νLT (Ag)
νLT (Bg)
translation
libration
translation
libration
(CO3)2-
(CO3)2-
double
double

149 ± 1.5 149 ± 1.5 0.13 m
νLT (Bg)
translation
libration
(CO3)2-

163 ± 1.2 163 ± 1.2 0.08 m
νLT (Bg)
translation
(CO3)2-

201.5 ± 1.2 201.5 ± 1.2 0.11 m
νLT (Bg)
translation
libration
(CO3)2-

207.5 ± 1.5 207.5 ± 1.5 0.07 m
νLT (Ag)
translation
libration
(CO3)2-

225 ± 1 225 ± 1 0.2 s
νLT (Ag)
νLT (Bg)
translation
libration
translation
libration
(CO3)2-
(CO3)2-
double
double

323.5 ± 0.5 323.5 ± 0.5 0.007 vw
νT + ν OH (Bg)
stretching
translation
-O-H
(CO3)2-

645.5 ± 1 645.5 ± 1 0.017 vw
δ OCO (Ag)
bending sym. in-p (scissoring)
stretching
-O-(-)C(-)-O-
-O-H
(HCO3)-

658.5 ± 1 658.5 ± 1 0.05 w
δ OCO (Bg)
bending sym. in-p (scissoring)
stretching
-O-(-)C(-)-O-
-O-H
(HCO3)-

685.3 ± 0.5 685.3 ± 0.5 0.18 s
δ OCO (Ag)
bending asym. in-p (rocking)
O=C(-)-O-
(HCO3)-

698 ± 0.5 698 ± 0.5 0.025 w
δ OCO (Bg)
bending asym. in-p (rocking)
O=C(-)-O-
(HCO3)-

833 ± 1.5 833 ± 1.5 0.014 vw
γ CO3 (Ag)
bending sym. out-p (wagging)
(HCO3)-
(HCO3)-
double
990.5 ± 1 990.5 ± 1 0.013 vw
ν 13CO3 + γ 13COH (Bg)
stretching sym.
bending out-p
(H13C16O3)-
⋝ 13C-16O-H
(H13C16O3)-

1045.5 ± 0.5 1045.5 ± 0.5 1 vs
ν CO3 + γ COH (Bg)
ν CO3 + γ COH (Ag)
stretching sym.
bending out-p
stretching sym.
bending out-p
(HCO3)-
⋝ C-O-H
(HCO3)-
⋝ C-O-H
(HCO3)-
(HCO3)-

triple

1267.5 ± 1 1267.5 ± 1 0.16 m
ν CO3 + δ COH + ν OH (Ag, Bg)
stretching asym.
bending in-p
stretching
(HCO3)-
⋝ C-O-H
-O-H
(HCO3)-
double
1435.5 ± 1.5 1435.5 ± 1.5 0.021 w
γ CO3 + δ OCO
bending sym. out-p (wagging)
bending sym. in-p (scissoring)
stretching
(HCO3)-
-O-(-)C(-)-O-
-O-H
(HCO3)-

1456 ± 0.5 1456 ± 0.5 0.03 w
γ CO3 + δ OCO
bending sym. out-p (wagging)
bending sym. in-p (scissoring)
stretching
(HCO3)-
-O-(-)C(-)-O-
-O-H
(HCO3)-

1622 ± 1.5 1622 ± 1.5 0.022 w
2 γ CO3
bending sym. out-p (wagging)
(HCO3)-
(HCO3)-

1682.5 ± 4 1682.5 ± 4 0.009 vw
ν CO3 + δ COH (Ag)
ν CO3 + δ COH (Bg)
stretching asym.
bending in-p
stretching asym.
bending in-p
(HCO3)-
⋝ C-O-H
(HCO3)-
⋝ C-O-H
(HCO3)-
(HCO3)-
double
double

1841 ± 2 1841 ± 2 0.013 vw
ν CO3 + γ CO3 + γ COH
stretching sym.
bending sym. out-p (wagging)
bending out-p
(HCO3)-
(HCO3)-
⋝ C-O-H
(HCO3)-

1910 ± 6 1910 ± 6 0.027 w
unknown
unknown
(HCO3)-

2025 ± 6 2025 ± 6 0.012 vw
ν OH + ν CO3
stretching asym.
stretching
(HCO3)-
-O-H
(HCO3)-
double
2270 ± 12 2270 ± 12 0.007 vw
unknown
unknown
(HCO3)-

2452 ± 5 2452 ± 5 0.055 w
unknown
unknown
(HCO3)-

2537 ± 4 2537 ± 4 0.046 w
unknown
unknown
(HCO3)-

2916 ± 4 2916 ± 4 0.03 w
unknown
stretching
(HCO3)-

3065 ± 5 3065 ± 5 0.018 vw
unknown
stretching
(HCO3)-

3515 ± 8 3515 ± 8 0.0015 ew
unknown
stretching
(HCO3)-

Spectral range type(s)
MIR, FIR
Spectral range(s)
30 - 3600 cm-1
Reference position Raman
1045.5 cm-1

Versions

Release date
2024-12-27 12:04:35 UTC+0000
Version (Date)
#1 (2024-12-27 12:04:35 UTC+0000, Updated: 2024-12-27 12:04:35 UTC+0000)
History
Date Mode Version Status Comments
2024-08-11 11:43:48 UTC+0000 first import #1 valid version
Analysis
compilation of data from Goryainov et al. (2024), + data analysis of Nahcolite spectra from RRUFF and from IPAG. Most attributions using WURM theoretical database.
Quality flag
3
Validation date
2024-08-11
Validators