Bandlist 33 33

Absorption bandlist of natural Calcite

Title
Absorption bandlist of natural Calcite
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Data
Individual bands
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Representation
Simple
Gaussian
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Data
Unit:  Range: Valid spectral range(s): 80.0 - 5800.0 cm-1
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Band list reference
Leclef, Apolline; Schmitt, Bernard and The SSHADE Band List Committee (2022): Absorption bandlist of natural Calcite. Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_ABS_CALCITE
Publication(s)
Type
absorption
Description
FIR-MIR-NIR Absorption bandlist of natural Calcite at 295 and 80K
Number of bands
33
Other bandlists of this constituent
Constituent and primary specie
Constituent
Calcite
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
95 ± 3 95 ± 3 21 ± 2 s
νL (A2u)
libration
(CO3)2-
Ca2+

106 ± 4 106 ± 4 12 ± 1 s
νT (Eu)
translation
(CO3)2-
Ca2+
double
228 ± 3 228 ± 3 16 ± 2 s
νT (Eu)
translation
(CO3)2-
Ca2+
double
315 ± 8 315 ± 8 44 ± 2 0.935 vs
νL (A2u)
libration
(CO3)2-
Ca2+

713 ± 3 713 ± 3 5 ± 1 0.215 vs
ν4
deformation asym.
(CO3)2-
(CO3)2-
double
776 ± 2 776 ± 2 27 ± 3 7.0e-04 w
ν4+νL,T
deformation asym.
translation
libration
(CO3)2-
(CO3)2-

848 ± 2 848 ± 2 15.5 ± 2 0.018 m
ν2
deformation sym.
(C18OO2)2-
(C18OO2)2-

875 ± 3 875 ± 3 7 ± 1 0.63 vs
ν2
deformation sym.
(CO3)2-
(CO3)2-

936 ± 1 936 ± 1 18 ± 2 6.0e-04 w
ν4+νT(Eg)
deformation asym.
translation
(CO3)2-
(CO3)2-

1015 ± 2 1015 ± 2 33 ± 3 0.0022 m
ν4+νL(A2u)
deformation asym.
libration
(CO3)2-
(CO3)2-

1086 ± 3 1086 ± 3 4.2 ± 2 0.0022 m
ν1
stretching sym.
(CO3)2-
(CO3)2-

1427 ± 8 1427 ± 8 40 ± 5 1 vs
ν3
stretching asym.
(CO3)2-
(CO3)2-
double
1621 ± 2 1621 ± 2 72 ± 2 0.055 s
ν2+ν4
νT(A1u)+νL(A2u)+νL(Eu)
deformation sym.
deformation asym.
translation
hindered rotation
hindered rotation
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental double
accidental double

1736 ± 2 1736 ± 2 23.8667 ± 3 0.014 m
2ν2
deformation sym.
(CO3)2-
(CO3)2-

1797 ± 5 1797 ± 5 15 ± 0.5 0.049 s
ν1+ν4
νT(A1u)+νL(A2u)+νL(Eu)
stretching sym.
deformation asym.
translation
hindered rotation
hindered rotation
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental double
accidental double

1961 ± 2 1961 ± 2 5.5 ± 1 4.0e-04 m
ν1+ν2
stretching sym.
deformation sym.
(CO3)2-
(CO3)2-
(CO3)2-

2141 ± 2 2141 ± 2 36.7 ± 3 0.005 m
ν3+ν4
2ν1
3ν4
stretching asym.
deformation asym.
stretching sym.
deformation asym.
(CO3)2-
(CO3)2-
(C18OO2)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental triple
accidental triple
accidental triple


2217 ± 3 2217 ± 3 20.8 ± 3 2.0e-04 w
ν2+ν3
ν2+2ν4
deformation sym.
stretching asym.
deformation sym.
deformation asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-



2510 ± 10 2510 ± 10 39 ± 2 0.03 s
ν1+ν3
stretching sym.
stretching asym.
(C18OO2)2-
(CO3)2-
(CO3)2-

2596 ± 3 2596 ± 3 45 ± 3 0.004 m
3ν2
deformation sym.
(CO3)2-
(CO3)2-

2874 ± 2 2874 ± 2 62 ± 3 0.014 m
2ν3
2ν1+ν4
stretching asym.
stretching sym.
deformation asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental double
accidental double

2983 ± 3 2983 ± 3 22 ± 3 0.006 m
ν2+ν3+ν4
deformation sym.
stretching asym.
deformation asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-

3174 ± 1 3174 ± 1 25 ± 2 7.5e-05 vw
2ν1+ν2
stretching sym.
deformation sym.
(CO3)2-
(CO3)2-
(CO3)2-

3216 ± 1 3216 ± 1 32 ± 2 1.0e-04 vw
2ν2+ν3
deformation sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

3587 ± 1 3587 ± 1 32 ± 2 5.5e-04 w
2ν1+ν3
stretching sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

3942 ± 2 3942 ± 2 52 ± 2 7.5e-04 w
ν1+2ν3
stretching sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

4020 ± 2 4020 ± 2 70 ± 3 4.0e-04 w
3ν2+ν3
deformation sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

4275 ± 5 4275 ± 5 68 ± 2 3.0e-04 w
3ν3
2ν3+2ν4
stretching asym.
stretching asym.
deformation asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental double
accidental double

4352 ± 2 4352 ± 2 100 ± 43 2.0e-04 vw
ν1+2ν2+ν3
stretching sym.
deformation sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-

4620 ± 18 4620 ± 18 62.5 ± 1 1.5e-05 vvw
3ν1+ν3
3ν1+2ν4
ν1+2ν3+ν4
stretching sym.
stretching asym.
stretching sym.
deformation asym.
stretching sym.
stretching asym.
deformation asym.
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
(CO3)2-
accidental triple
accidental triple
accidental triple


5021.5 ± 13 5021.5 ± 13 52 ± 1 2.5e-05 vw
2ν1+2ν3
stretching sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

5328 ± 34 5328 ± 34 42 ± 1 2.0e-05 vw
ν1+3ν3
stretching sym.
stretching asym.
(CO3)2-
(CO3)2-
(CO3)2-

5710 ± 30 5710 ± 30 180 ± 20 2.5e-06 vw
4ν3
stretching asym.
(CO3)2-
(CO3)2-

Spectral range type(s)
FIR, MIR, NIR
Spectral range(s)
80 - 5800 cm-1
Reference position infrared
1427 cm-1

Versions

Release date
2022-07-14 18:51:50 UTC+0000
Version (Date)
#1 (2022-07-14 18:51:50 UTC+0000, Updated: 2022-07-14 18:51:50 UTC+0000)
History
Date Mode Version Status Comments
2022-05-06 14:14:21 UTC+0000 first import #1 valid version
Analysis
Using data compilation from most of the littérature on Calcite + analysis of MIR (Jones and Jackson 1993) and NIR spectra (IPAG) of Calcite
Quality flag
4
Validation date
2022-07-13
Validators