Research output: Contribution to journal › Article › peer-review
Coupling between cation and anion disorder in β-K2Ca3(CO3)4. / Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F. et al.
In: Journal of Applied Crystallography, Vol. 57, No. Pt 3, 01.06.2024, p. 665-669.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Coupling between cation and anion disorder in β-K2Ca3(CO3)4
AU - Rashchenko, Sergey V.
AU - Ignatov, Mark A.
AU - Shatskiy, Anton F.
AU - Arefiev, Anton V.
AU - Litasov, Konstantin D.
PY - 2024/6/1
Y1 - 2024/6/1
N2 - Since the development of anionic group theory, the spatial arrangement of anionic groups in optical crystals has been believed to determine their functional, such as nonlinear optical, properties. At the same time, cation substitution, resulting in either the appearance of disordered cation sites in a crystal structure or the emergence of cation-ordered superstructures, has been widely used to control material properties. This work demonstrates the coupling between positional cation disorder and orientational disorder of (CO3)2- anions in the β modification of the recently described K2Ca3(CO3)4 material. In contrast to the α modification [P212121, a = 7.39134 (18), b = 8.8153 (2), c = 16.4803 (4) Å], where the ordered cation sublattice favors the non-centrosymmetric orientationally ordered arrangement of (CO3)2- anionic groups, positional cation disorder in β-K2Ca3(CO3)4 [Pnma, a = 7.5371 (2), b = 16.1777 (5), c = 8.7793 (3) Å] within the cation sublattice of the same topology leads to orientational disorder of (CO3)2- groups and the appearance of an inversion center in the average structure.
AB - Since the development of anionic group theory, the spatial arrangement of anionic groups in optical crystals has been believed to determine their functional, such as nonlinear optical, properties. At the same time, cation substitution, resulting in either the appearance of disordered cation sites in a crystal structure or the emergence of cation-ordered superstructures, has been widely used to control material properties. This work demonstrates the coupling between positional cation disorder and orientational disorder of (CO3)2- anions in the β modification of the recently described K2Ca3(CO3)4 material. In contrast to the α modification [P212121, a = 7.39134 (18), b = 8.8153 (2), c = 16.4803 (4) Å], where the ordered cation sublattice favors the non-centrosymmetric orientationally ordered arrangement of (CO3)2- anionic groups, positional cation disorder in β-K2Ca3(CO3)4 [Pnma, a = 7.5371 (2), b = 16.1777 (5), c = 8.7793 (3) Å] within the cation sublattice of the same topology leads to orientational disorder of (CO3)2- groups and the appearance of an inversion center in the average structure.
KW - carbonates
KW - high pressure
KW - isomorphism
KW - order-disorder
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85195509437&origin=inward&txGid=6c2541950e8ee6eb768fb86d9fb963d5
UR - https://www.mendeley.com/catalogue/050478aa-6feb-3838-90f0-d510279fb4b8/
U2 - 10.1107/S1600576724002292
DO - 10.1107/S1600576724002292
M3 - Article
VL - 57
SP - 665
EP - 669
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
SN - 0021-8898
IS - Pt 3
ER -
ID: 60557642