Band
Title
79.0 cm-1: νT (A) of (CO3)2- & Ca2+ & Ba2+ and νLT (A) of (CO3)2- & Ca2+ and νL (B) of (CO3)2- in Alstonite
Type
Raman scattering
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
νT (A) A translation (CO3)2-
Ca2+
Ba2+
mode degeneracy triple
νLT (A) A translation (CO3)2-
Ca2+
mode degeneracy triple
νL (B) B libration (CO3)2- mode degeneracy triple
Characteristics summary
Peak position
(cm-1)
Center position
(cm-1)
Width
(cm-1)
Shape Asymmetry factor Peak intensity
(cm-1)
Peak intensity relative Peak strength Integrated intensity
(cm-2)
Integrated intensity relative Integrated strength Temperature
(K)
Pressure
(bar)
79 ± 1 - 7.5 ± 1 symmetric 0.72 vs 295.0 1
Label
νT (A)
Symmetry
A
Category
phonon mode

Evaluation

Level
fully assigned
Evaluation
undefined
Comments
from WURM database
# Multiplicity type Degeneracy Other band
1 mode degeneracy triple
Primary specie
(CO3)2-
Primary specie
Ca2+
Primary specie
Ba2+

Phonon modes

Label (type)
νT (translation)
Comments
CO32− in-plane translation and Ca2+ and Ba2+ translation
Label
νLT (A)
Symmetry
A
Category
phonon mode

Evaluation

Level
fully assigned
Evaluation
undefined
Comments
from WURM database
# Multiplicity type Degeneracy Other band
1 mode degeneracy triple
Primary specie
(CO3)2-
Primary specie
Ca2+

Rotation modes

Label (type)
νL (libration)
Comments
out-of-plane libration

Phonon modes

Label (type)
νT (translation)
Comments
CO32− mixed translation and Ba2+ translation
Label
νL (B)
Symmetry
B
Category
rotation

Evaluation

Level
fully assigned
Evaluation
undefined
Comments
from WURM database
# Multiplicity type Degeneracy Other band
1 mode degeneracy triple

Rotation modes

Label (type)
νL (libration)
Comments
in-plane libration
Composition
natural

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Method #1
various
Overlap
slightly blended
Peak
79 ± 1 cm-1 (peak)
Evaluation
validated
Quality
B
FWHM
7.5 ± 1 cm-1 (estimated)
Shape
symmetric
Evaluation
undefined
Quality
C
Method
baseline corrected peak intensity
Relative intensity
0.72 ± 0.2
Strength
very strong (vs)
Evaluation
undefined
Quality
E