Bandlist 22 22

Raman bandlist of Barytocalcite

Title
Raman bandlist of Barytocalcite
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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): 60.0 - 1800.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2023): Raman bandlist of Barytocalcite. Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_RAMAN_BARYTOCALCITE
Publication(s)
Type
Raman scattering
Description
MIR-FIR Raman bandlist of natural Barytocalcite at 295K
Number of bands
22
Comments
limited number of data
Constituent and primary specie
Constituent
Barytocalcite
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
70.5 ± 1 70.5 ± 1 9 ± 2 0.035 w
νT (B)
νL (A)
translation
libration
(CO3)2-
Ca2+
Ba2+
(CO3)2-
double
double

86 ± 1 86 ± 1 9 ± 2 0.02 w
νLT (A)
νLT (B)
translation
libration
translation
libration
(CO3)2-
(CO3)2-
Ca2+
Ba2+
double
double

108 ± 1.5 108 ± 1.5 10 ± 0.5 0.125 w
νLT (A)
translation
libration
(CO3)2-
Ca2+

129.5 ± 2.5 129.5 ± 2.5 8 ± 0.5 0.05 w
νL (B)
libration
(CO3)2-

156 ± 2 156 ± 2 9 ± 0.5 0.05 w
νL (B)
νLT (A)
libration
translation
libration
(CO3)2-
(CO3)2-
Ca2+
double
double

165 ± 1 165 ± 1 10 ± 0.5 0.04 w
νT (B)
νL (A)
translation
libration
(CO3)2-
Ca2+
(CO3)2-
double
double

201 ± 1 201 ± 1 15 ± 1 0.12 m
νLT (B)
translation
libration
(CO3)2-
Ca2+
Ba2+

224.5 ± 1 224.5 ± 1 14 ± 1 0.11 m
νL (B)
libration
(CO3)2-

263 ± 3 263 ± 3 13 ± 1 0.11 m
νLT (A)
νLT (B)
translation
libration
translation
libration
(CO3)2-
Ca2+
(CO3)2-
Ca2+
double
double

311.5 ± 2.5 311.5 ± 2.5 11 ± 0.5 0.012 vw
νLT (B)
translation
libration
(CO3)2-
Ca2+
Ba2+

690 ± 2 690 ± 2 6.7 0.035 w
ν4(A)
ν4(EB
bending sym. in-p (scissoring)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
double
double

701 ± 1 701 ± 1 7 0.035 w
ν4(A)
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-

716 ± 1 716 ± 1 6.7 0.035 w
ν4(EB
bending sym. in-p (scissoring)
(CO3)2-
(CO3)2-

867 ± 1 867 ± 1 3.3 0.0045 vvw
ν2(B)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

877 ± 0.5 877 ± 0.5 4.7 0.013 m
ν2(B)
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1076 ± 0.5 1076 ± 0.5 10 ± 2 0.13 m
ν1 (B)
stretching sym.
……12C…18O-2/3
(C18OO2)2-
double
1086 ± 1 1086 ± 1 6.6 1 vs
ν1 (B)
stretching sym.
……C…O-2/3
(CO3)2-
double
1380 ± 2 1380 ± 2 10 ± 2 0.004 vvw
ν3 (A)
stretching asym.
……C…O-2/3
(CO3)2-

1422 ± 2 1422 ± 2 10 ± 2 0.01 vw
ν3 (A)
stretching asym.
……C…O-2/3
(CO3)2-

1511 ± 1 1511 ± 1 10 ± 2 0.035 w
ν3 (B)
stretching asym.
……C…O-2/3
(CO3)2-

1732 ± 1 1732 ± 1 0.01 vw
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

1754 ± 1 1754 ± 1 0.01 vw
2ν2
bending sym. out-p (wagging)
(CO3)2-
(CO3)2-

Spectral range type(s)
MIR, FIR
Spectral range(s)
60 - 1800 cm-1
Reference position Raman
1086 cm-1

Versions

Release date
2023-12-26 13:59:24 UTC+0000
Version (Date)
#1 (2023-12-26 13:59:24 UTC+0000, Updated: 2023-12-27 09:19:27 UTC+0000)
History
Date Mode Version Status Comments
2023-12-26 13:17:11 UTC+0000 first import #1 valid version
Analysis
compilation of data from Scheetz and White (1977), Frost and Dickfos (2008), Spahr et al. (2019) + data analysis of 2 RRUFF spectra
Quality flag
3
Validation date
2023-12-26
Validators