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Barite: Crystal structure | Sample photo | Raman spectrum | Interpretation | References

Crystal structure of Barite



Crystal Data:

Crystal System: Orthorhombic - Dipyramidal

Point Group: 2/m 2/m 2/m

Cell Data:

Space Group: Pbnm , a = 8.878, b = 5.45, c = 7.152, Z = 4

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Density (calc.) = 4.48 and V = 346.05 Å3

Element color: Ba, S, O
Barite sample

Sample no. 5502 from the "Mineralogy and Petrography Museum Grigore Cobălcescu" of "Alexandru Ioan Cuza" University, Iaşi.

Origin: Dufton - England.

Click image to enlarge

Raman spectrum and vibrations of Barite
Element color: S, O Toggle Grid Toggle Coordinates Reverse Spectrum

Click to in the Raman spectrum. To see the vibrations click on one of them (highlight region) and it (the selected vibration) will appear on the right side of the Raman spectrum.
Below spectra are various settings, and other vibrations of barite (which are not present in this spectrum).
You have the possibility to zoom in the spectrum by selecting a spectral region you need to be increased (along axis x); to zoom keep the left mouse-click continously pressed, drag (to left or to right) and release the left button. To return to the initial size spectrum, press the right click on the spectrum -> Zoom -> Reset View.

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Sticks Ball-and-Sticks (1) Ball-and-Sticks (2) CPK (Spacefill)

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ν2 SO4 ν4 SO4 ν1 SO4 ν3 SO4

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Interpretation of Raman spectrum of Barite

The Raman spectrum of barite consists in an intense ν1 band which corresponds to the symmetric stretching of SO4 tetrahedra at 989 cm-1. The other characteristic bands, ν2, ν3 and ν4, were found at: ν2 - 461 cm-1; ν3 - 1085 cm-1, 1143 cm-1 and 1167 cm-1; ν4 - 619 cm-1 and 648 cm-1. These values are similar to those reported in the literature.

Barite Assignments
Buzgar et al., 20091 Dimova et al., 2006
453 ν2 SO4
461 462
619 618 ν4 SO4
648 647
989 988 ν1 SO4
1085 ν3 SO4
1143 1140
1167 1167

The peak corresponding to the symmetric stretching mode (ν1) of the S-O bond in the sulfates appears to be the strongest in the Raman scattering intensity. The wavenumber of a Raman shift is determined by the bond strength and the atomic masses (Fadini and Schnepel, 1989). Therefore, the ν1 wavenumber is a function of S-O stretching force constant in sulfates and increases with an increase in the force constant. The force constant of SO4 tetrahedra were calculated from the bond lengths and the infrared absorption frequencies by Miyake et al. (1978).

Wavenumber of the v1 vibrational Raman mode vs. atomic mass of the cations for barite group

Figure 1. Wavenumber of the ν1 vibrational Raman mode vs. atomic mass of the cations for barite group.

The stretching force constants are: for barite K = 6,27 md/Å; for celestine K = 6.34 md/Å; and for anglesite K = 5.98 md/Å. Therefore, this systematic wavenumber shift is largely due to the increase of mean force constants because of substitution of larger cations in the M sites (Lee et al., 2005). Also, the wavenumber decreases with an increase of the atomic mass of the cations. An example for ν1 mode is presented in figure 1, where the atomic masses are: Sr = 87.62 u; Ba = 137.32 u; Pb = 207.2 u.


• The Mineralogy Database [link]

• Crystal data (.cif file) from the American Mineralogist Crystal Structure Database [link]

1BUZGAR N., BUZATU A., SANISLAV I. V. (2009) - The Raman study on certain sulfates. Analele Stiintifice ale Universitatii “Al. I. Cuza” - Iasi, Tome 55, issue 1, 5-23 [link]

• Dimova, M., Panczer, G., Gaft, M. (2006) - Spectroscopic study of barite from the Kremikovtsi deposit (Bulgaria) with implication for its origin. Annales Géologiques de la Péninsule Balkanique, 67, 101-108. [link]

• Fadini, A., Schnepel, F. M. (1989) - Vibrational spectroscopy methods and applications. Ellis Horwood Limited.

• Miyake, M., Minato, I., Morikawa, H., Iwai, S. (1978) - Crystal structures and sulphate force constants of barite, celestite and anglesite. American Mineralogist, 63, 506–510. [link]