Bandlist 37 37

Raman bandlist of Vaterite

Title
Raman bandlist of Vaterite
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Data
Individual bands
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Representation
Simple
Gaussian
Peaks
Data
Unit:  Range: Valid spectral range(s): 100.0 - 1800.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2023): Raman bandlist of Vaterite. Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_VATERITE
Publication(s)
Type
Raman scattering
Description
MIR-FIR Raman bandlist of natural and synthetic Vaterite at 295K
Number of bands
37
Comments
data from bio or synthetic vaterite with significant amount of Mg (> 500 ppm) have not been taken into account
Constituent and primary specie
Constituent
Vaterite
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
105.5 ± 0.5 105.5 ± 0.5 15 ± 1 0.37 s
νL (Ag)
νL (Bg)
libration
libration
(CO3)2-
(CO3)2-
double
double

118 ± 2 118 ± 2 14 ± 4 0.315 s
νLT (Ag)
νT (Bg)
translation
libration
translation
(CO3)2-
Ca2+
(CO3)2-
Ca2+
double
double

150 ± 2 150 ± 2 19 ± 2.5 0.011 vw
νT (Ag)
translation
(CO3)2-
Ca2+

175.5 ± 2.5 175.5 ± 2.5 22 ± 4.5 0.011 vw
νLT (Bg)
νLT (Ag)
translation
libration
translation
libration
(CO3)2-
Ca2+
(CO3)2-
Ca2+
double
double

208.5 ± 1.5 208.5 ± 1.5 33 ± 7 0.06 w
νLT (Bg)
translation
libration
(CO3)2-
Ca2+
double
266 ± 3 266 ± 3 33.5 ± 3.5 0.105 m
νLT (Bg)
νLT (Ag)
translation
libration
translation
libration
(CO3)2-
Ca2+
(CO3)2-
Ca2+
double
double

301.5 ± 1.5 301.5 ± 1.5 20 ± 2 0.12 m
νL (Bg)
νLT (Bg)
libration
translation
libration
(CO3)2-
(CO3)2-
Ca2+
double
double

329 ± 4 329 ± 4 20 ± 4 0.011 vw
νLT (Ag)
translation
libration
(CO3)2-
Ca2+

667 ± 1 667 ± 1 6.5 ± 1.5 0.005 vw
ν4 (Ag)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
672 ± 2 672 ± 2 7 ± 2.7 0.0055 vvw
ν4 (Bg)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
684 ± 2 684 ± 2 5 ± 1.5 0.01 vw
ν4 (Ag)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
739 ± 1 739 ± 1 7 ± 1 0.021 vw
ν4 (Bg)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
743 ± 0.5 743 ± 0.5 7.7 ± 0.7 0.015 vw
ν4 (Ag)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
751.5 ± 1.5 751.5 ± 1.5 7.5 ± 1 0.038 w
ν4 (Bg)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
no
844 ± 0.5 844 ± 0.5 1.5 ± 0.5 1.0e-05 ew
ν2 (Ag)
bending sym. out-p (wagging)
(13C16O3)2-
(13C16O3)2-

849.5 ± 0.5 849.5 ± 0.5 2.5 ± 0.5 3.0e-05 ew
ν2 (Bg)
bending sym. out-p (wagging)
(13C16O3)2-
(13C16O3)2-

851 ± 1 851 ± 1 2.5 ± 1 1.0e-05 ew
ν2 (Bg)
bending sym. out-p (wagging)
(13C16O3)2-
(13C16O3)2-

855 ± 0.5 855 ± 0.5 4 ± 0.5 7.0e-05 ew
ν2 (Bg)
bending sym. out-p (wagging)
(13C16O3)2-
(13C16O3)2-

860 ± 1 860 ± 1 4 ± 1.5 1.0e-05 ew
ν2 (Bg)
bending sym. out-p (wagging)
(13C16O3)2-
(13C16O3)2-

874 ± 1.5 874 ± 1.5 7 ± 4 0.0055 vvw
ν2 (Ag)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

877 ± 0.5 877 ± 0.5 3 ± 0.5 0.0045 vvw
ν2 (Bg)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

881.5 ± 0.5 881.5 ± 0.5 10 ± 2 0.003 vvw
ν2 (Bg)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

984 ± 1 984 ± 1 13 ± 1 0.003 vvw
ν1 +νL
stretching sym.
libration
……12C…18O-2/3
(CO3)2-

1003 ± 1.5 1003 ± 1.5 15 ± 3 0.004 vvw
ν1 +νL
stretching sym.
libration
……12C…18O-2/3
(CO3)2-

1032 ± 4 1032 ± 4 13 ± 5 0.0045 vvw
ν1 +νL
stretching sym.
libration
……12C…18O-2/3
(CO3)2-

1074.5 ± 0.5 1074.5 ± 0.5 5.2 ± 0.5 0.4 s
ν1 (Ag)
stretching sym.
……C…O-2/3
(CO3)2-

1080 ± 1.5 1080 ± 1.5 5 ± 1 0.18 m
ν1 (Ag)
stretching sym.
……C…O-2/3
(CO3)2-

1090 ± 1 1090 ± 1 5.5 ± 1 1 vs
ν1 (Bg)
stretching sym.
……C…O-2/3
(CO3)2-

1421 ± 0.5 1421 ± 0.5 15 ± 3 0.0072 vw
ν3 (Ag)
stretching asym.
……C…O-2/3
(CO3)2-
double
1441 ± 3 1441 ± 3 17.5 ± 1 0.0068 vw
ν3 (Bg)
stretching asym.
……C…O-2/3
(CO3)2-
double
1461 ± 5 1461 ± 5 20.5 ± 6 0.0025 vvw
ν3 (Ag)
stretching asym.
……C…O-2/3
(CO3)2-
double
1480 ± 1 1480 ± 1 27 ± 4 0.01 vw
ν3 (Ag)
stretching asym.
……C…O-2/3
(CO3)2-
double
1555 ± 2 1555 ± 2 6 ± 2 0.001 ew
ν3 (Bg)
stretching asym.
……C…O-2/3
(CO3)2-
double
1746 ± 1 1746 ± 1 7.5 ± 0.5 0.023 w
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1750.5 ± 1 1750.5 ± 1 10 ± 2.5 0.007 vw
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1754.5 ± 1 1754.5 ± 1 10 ± 2.5 0.007 vw
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1757 ± 1 1757 ± 1 11.5 ± 1 0.023 w
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

Spectral range type(s)
MIR, FIR
Spectral range(s)
100 - 1800 cm-1
Reference position Raman
1090 cm-1

Versions

Release date
2023-12-24 21:10:48 UTC+0000
Version (Date)
#1 (2023-12-24 21:10:48 UTC+0000, Updated: 2023-12-27 09:26:25 UTC+0000)
History
Date Mode Version Status Comments
2023-12-24 20:18:32 UTC+0000 first import #1 valid version
Analysis
compilation of data from White (1974), Behrens et al. (1995), Gauldie et al. (1997), Carteret et al. (2009), Kontoyannis and Vagenas (2000, Gabrielli et al. (2000), Hollett (2000), Wehrmeister et al. (2010) + data analysis of a Vaterite spectrum from IPAG for 295K.
Quality flag
4
Validation date
2023-12-24
Validators