Bandlist 12 12

Raman bandlist of synthetic alpha-K2Ca(CO3)2 (Bütschliite)

Title
Raman bandlist of synthetic alpha-K2Ca(CO3)2 (Bütschliite)
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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-K2Ca(CO3)2 (Bütschliite). Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_ALPHA_K2CACO3-2
Publication(s)
Type
Raman scattering
Description
MIR-FIR Raman bandlist of synthetic α-K2Ca(CO3)2 (Bütschliite) at 295K
Number of bands
12
Comments
literature limited to a single paper on synthetic sample (no spectra found on natural Bütschliite)
Constituent and primary specie
Constituent
$K_2Ca(CO_3)_2$ - 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
68 ± 1 68 ± 1 0.12 m
νLT (Eg)
translation
libration
(CO3)2-
double
80 ± 10 80 ± 10 5.0e-04 ew
νT (A1g)
translation
(CO3)2-
K⁺

107 ± 1 107 ± 1 0.005 vvw
νLT (Eg)
translation
libration
(CO3)2-
K⁺
double
167 ± 1 167 ± 1 0.125 m
νL (Eg)
translation
libration
(CO3)2-
double
225 ± 1 225 ± 1 0.095 m
νT (A1g)
translation
(CO3)2-

694 ± 1 694 ± 1 0.048 w
ν4 (Eg)
bending asym. in-p (rocking)
(CO3)2-
(CO3)2-
double
885 ± 1 885 ± 1 0.004 vvw
ν2 (A1g)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1069 ± 1 1069 ± 1 0.0035 vvw
ν1 (A1g)
stretching sym.
……12C…18O-2/3
(C18OO2)2-

1093 ± 1 1093 ± 1 1 vs
ν1 (A1g)
stretching sym.
……C…O-2/3
(CO3)2-

1402 ± 1 1402 ± 1 0.0205 vw
ν3 (Eg)
stretching asym.
……C…O-2/3
(CO3)2-
double
1730 ± 1 1730 ± 1 0.0025 vvw
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1766 ± 1 1766 ± 1 0.005 vvw
ν1+ν4
stretching sym.
bending sym. in-p (scissoring)
……12C…18O-2/3
(CO3)2-
(CO3)2-

Spectral range type(s)
FIR, MIR
Spectral range(s)
50 - 1800 cm-1
Reference position Raman
1093 cm-1

Versions

Release date
2023-09-10 17:21:02 UTC+0000
Version (Date)
#1 (2023-09-10 17:21:02 UTC+0000, Updated: 2023-09-11 06:40:05 UTC+0000)
History
Date Mode Version Status Comments
2023-09-10 15:46:49 UTC+0000 first import #1 valid version
Analysis
Data from Arefiev et al. (2019) on synthetic α-K2Ca(CO3)2 with detailed reanalysis of their attribution, partly using WURM database. The bands at 640, 826, 1585 and 1610 cm-1 have been excluded because they are not expected (and their shape) and also not present in the sample formed at 3GPa/975°C which appears to have provided the purest sample and spectrum of α-K2Ca(CO3)2
Quality flag
3
Validation date
2023-09-09
Validators