Bandlist 25 25

Raman bandlist of synthetic alpha-Na2Ca(CO3)2 (Nyerereite)

Title
Raman bandlist of synthetic alpha-Na2Ca(CO3)2 (Nyerereite)
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Data
Individual bands
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Representation
Simple
Gaussian
Peaks
Data
Unit:  Range: Valid spectral range(s): 50.0 - 1800.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2023): Raman bandlist of synthetic alpha-Na2Ca(CO3)2 (Nyerereite). Version 2. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_ALPHA_NA2CACO3-2
Publication(s)
Type
Raman scattering
Description
MIR-FIR Raman bandlist of synthetic α-Na2Ca(CO3)2 (Nyerereite) at 295K
Number of bands
25
Comments
literature limited to 2 papers. The wide Far-IR phonon band in Bottcher & Reutel (1996) is certainly a measurement error.
Constituent and primary specie
Constituent
Na2Ca(CO3)2 - phase alpha
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
75 ± 1 75 ± 1 0.05 w
νLT
translation
libration
(CO3)2-

86 ± 1 86 ± 1 0.07 m
νLT
translation
libration
(CO3)2-

116 ± 1 116 ± 1 0.045 w
νLT
translation
libration
(CO3)2-

127 ± 1 127 ± 1 0.045 w
νLT
translation
libration
(CO3)2-

162 ± 1 162 ± 1 0.065 m
νLT
translation
libration
(CO3)2-

180 ± 1 180 ± 1 0.052 w
νLT
translation
libration
(CO3)2-

192 ± 1 192 ± 1 0.052 w
νLT
translation
libration
(CO3)2-

224 ± 1 224 ± 1 0.0115 vw
νLT
translation
libration
(CO3)2-

260 ± 1 260 ± 1 0.025 vw
νLT
translation
libration
(CO3)2-

285 ± 10 285 ± 10 50 ± 10 0.09 m
νLT [INVALIDATED !]
translation
libration
(CO3)2-

677 ± 1 677 ± 1 4.5 ± 1 0.025 w
ν4
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
double
708 ± 1 708 ± 1 6 ± 1 0.045 w
ν4
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
double
712 ± 1 712 ± 1 6 ± 1 0.06 m
ν4
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
double
721 ± 1 721 ± 1 6 ± 1 0.008 w
ν4
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
double
730 ± 1 730 ± 1 6 ± 1 0.028 w
ν4
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
double
1072 ± 1 1072 ± 1 4 ± 1 1 vs
ν1L
stretching sym.
……C…O-2/3
(CO3)2-
double site
1086 ± 1 1086 ± 1 3.5 ± 1 1.2 vs
ν1H
stretching sym.
……C…O-2/3
(CO3)2-
double site
1406 ± 1 1406 ± 1 8.5 ± 1.5 0.018 vw
ν3
stretching asym.
……C…O-2/3
(CO3)2-

1440 ± 1 1440 ± 1 7 ± 1.5 0.041 w
ν3
stretching asym.
……C…O-2/3
(CO3)2-

1462 ± 1 1462 ± 1 7.5 ± 1.5 0.1 m
ν3
stretching asym.
……C…O-2/3
(CO3)2-

1555 ± 1 1555 ± 1 0.027 w
?
stretching sym.
……C…O-2/3
(CO3)2-
double site
1608 ± 1 1608 ± 1 0.013 vw
?
stretching sym.
……C…O-2/3
(CO3)2-
double site
1738 ± 1 1738 ± 1 6.5 ± 1.5 0.042 w
2ν2)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1770 ± 1 1770 ± 1 6 ± 2 0.044 w
ν1+ν4
stretching sym.
bending sym. in-p (scissoring)
……C…O-2/3
(CO3)2-
(CO3)2-

1775 ± 1 1775 ± 1 6 ± 2 0.042 w
ν1+ν4
stretching sym.
bending sym. in-p (scissoring)
……C…O-2/3
(CO3)2-
(CO3)2-

Spectral range type(s)
FIR, MIR
Spectral range(s)
50 - 1800 cm-1
Reference position Raman
1086 cm-1

Versions

Release date
2023-09-11 04:18:41+0000 UTC
Version (Date)
#2 (2023-09-11 04:18:41+0000 UTC, Updated: 2023-09-11 05:59:24+0000 UTC)
History
Added 2 bands at 1555 and 1608 cm-1. Replaced the 285 cm-1 band by 9 bands in the 50-300 cm-1 range
Older version(s)
History
Date Mode Version Status Comments
2023-09-08 07:02:37+0000 UTC first import #1
Analysis
Data from Bottcher & Reutel (1996) and Golovin et al. (2017) on synthetic α-Na2Ca(CO3)2
Quality flag
3
Validation date
2023-09-08
Validators