Research output: Contribution to journal › Article › peer-review
Ca3SiO4Cl2—An Anthropogenic Phase from Burnt Mine Dumps of the Chelyabinsk Coal Basin: Crystal Structure Refinement, Spectroscopic Study and Thermal Evolution. / Brazhnikova, Anastasia S.; Avdontceva, Margarita S.; Zolotarev, Andrey A.; Krzhizhanovskaya, Maria G.; Bocharov, Vladimir N.; Shilovskikh, Vladimir V.; Rassomakhin, Mikhail A.; Gurzhiy, Vladislav V.; Krivovichev, Sergey V.
In: Minerals, Vol. 13, No. 5, 668, 12.05.2023.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Ca3SiO4Cl2—An Anthropogenic Phase from Burnt Mine Dumps of the Chelyabinsk Coal Basin: Crystal Structure Refinement, Spectroscopic Study and Thermal Evolution
AU - Brazhnikova, Anastasia S.
AU - Avdontceva, Margarita S.
AU - Zolotarev, Andrey A.
AU - Krzhizhanovskaya, Maria G.
AU - Bocharov, Vladimir N.
AU - Shilovskikh, Vladimir V.
AU - Rassomakhin, Mikhail A.
AU - Gurzhiy, Vladislav V.
AU - Krivovichev, Sergey V.
PY - 2023/5/12
Y1 - 2023/5/12
N2 - The mineral-like phase Ca3SiO4Cl2, an anthropogenic anhydrous calcium chlorine-silicate from the Chelyabinsk coal basin has been investigated using single-crystal and high-temperature powder X-ray diffraction and Raman spectroscopy. The empirical formula of this phase was calculated as Ca2.96[(Si0.98P0.03)Σ1.01O4]Cl2, in good agreement with its ideal formula. Ca3SiO4Cl2 is monoclinic, space group P21/c, Z = 4, a = 9.8367(6) Å, b = 6.7159(4) Å, c = 10.8738(7) Å, β = 105.735(6)°, V = 691.43(8) Å3. The crystal structure is based upon the pseudo-layers formed by Ca–O and Si–O bonds separated by Cl atoms. The pseudo-layers are parallel to the (100) plane. The crystal structure of Ca3SiO4Cl2 was refined (R1 = 0.037) and stable up to 660 °C; it expands anisotropically with the direction of the strongest thermal expansion close to parallel to the [−101] direction, which can be explained by the combination of thermal expansion and shear deformations that involves the ‘gliding’ of the Ca silicate layers relative to each other. The Raman spectrum of the compound contains the following bands (cm–1): 950 (ν3), 848 (ν1), 600 (ν4), 466 (ν2), 372 (ν2). The bands near 100–200 cm−1 can be described as lattice modes. The compound had also been found under natural conditions in association with chlorellestadite.
AB - The mineral-like phase Ca3SiO4Cl2, an anthropogenic anhydrous calcium chlorine-silicate from the Chelyabinsk coal basin has been investigated using single-crystal and high-temperature powder X-ray diffraction and Raman spectroscopy. The empirical formula of this phase was calculated as Ca2.96[(Si0.98P0.03)Σ1.01O4]Cl2, in good agreement with its ideal formula. Ca3SiO4Cl2 is monoclinic, space group P21/c, Z = 4, a = 9.8367(6) Å, b = 6.7159(4) Å, c = 10.8738(7) Å, β = 105.735(6)°, V = 691.43(8) Å3. The crystal structure is based upon the pseudo-layers formed by Ca–O and Si–O bonds separated by Cl atoms. The pseudo-layers are parallel to the (100) plane. The crystal structure of Ca3SiO4Cl2 was refined (R1 = 0.037) and stable up to 660 °C; it expands anisotropically with the direction of the strongest thermal expansion close to parallel to the [−101] direction, which can be explained by the combination of thermal expansion and shear deformations that involves the ‘gliding’ of the Ca silicate layers relative to each other. The Raman spectrum of the compound contains the following bands (cm–1): 950 (ν3), 848 (ν1), 600 (ν4), 466 (ν2), 372 (ν2). The bands near 100–200 cm−1 can be described as lattice modes. The compound had also been found under natural conditions in association with chlorellestadite.
KW - Ca3SiO4Cl2
KW - Raman
KW - anthropogenic mineral
KW - crystal structure
KW - thermal behavior
UR - https://www.mendeley.com/catalogue/8e433af4-b050-3f06-a563-cff6a8d6b36c/
U2 - 10.3390/min13050668
DO - 10.3390/min13050668
M3 - Article
VL - 13
JO - Minerals
JF - Minerals
SN - 2075-163X
IS - 5
M1 - 668
ER -
ID: 105152205