TY - JOUR

T1 - Polytypism of compounds with the general formula cs{al2[tp6o20]} (T = b, al)

T2 - Od (order‐disorder) description, topological features, and dft‐calculations

AU - Aksenov, Sergey M.

AU - Kuznetsov, Alexey N.

AU - Antonov, Andrey A.

AU - Yamnova, Natalia A.

AU - Krivovichev, Sergey V.

AU - Merlino, Stefano

N1 - Aksenov, S.M.; Kuznetsov, A.N.; Antonov, A.A.; Yamnova, N.A.; Krivovichev, S.V.; Merlino, S. Polytypism of Compounds with the General Formula Cs{Al2[TP6O20]} (T = B, Al): OD (Order-Disorder) Description, Topological Features, and DFT-Calculations. Minerals 2021, 11, 708. https://doi.org/10.3390/min11070708

PY - 2021/6/30

Y1 - 2021/6/30

N2 - The crystal structures of compounds with the general formula Cs{[6] Al2[[4] TP6O20]} (where T = Al, B) display order−disorder (OD) character and can be described using the same OD groupoid family. Their structures are built up by two kinds of nonpolar layers, with the layer symmetries Pc(n)2 (L2n+1‐type) and Pc(a)m (L2n‐type) (category IV). Layers of both types (L2n and L2n+1) alternate along the b direction and have common translation vectors a and c (a ~ 10.0 Å, c ~ 12.0 Å). All ordered polytypes as well as disordered structures can be obtained using the following partial symmetry operators that may be active in the L2n type layer: the 21 screw axis parallel to c [– – 21] or inversion centers and the 21 screw axis parallel to a [21 – –]. Different sequences of operators active in the L2n type layer ([– – 21] screw axes or inversion centers and [21 – –] screw axes) define the formation of multilayered structures with the increased b parameter, which are considered as non‐ MDO polytypes. The microporous heteropolyhedral MT‐frameworks are suitable for the migration of small cations such as Li+, Na+ Ag+. Compounds with the general formula Rb{[6]M3+[[4]T3+P6O20]} (M = Al, Ga; T = Al, Ga) are based on heteropolyhedral MT‐frameworks with the same stoichiometry as in Cs{[6] Al2[[4] TP6O20]} (where T = Al, B). It was found that all the frameworks have common natural tilings, which indicate the close relationships of the two families of compounds. The conclu-sions are supported by the DFT calculation data.

AB - The crystal structures of compounds with the general formula Cs{[6] Al2[[4] TP6O20]} (where T = Al, B) display order−disorder (OD) character and can be described using the same OD groupoid family. Their structures are built up by two kinds of nonpolar layers, with the layer symmetries Pc(n)2 (L2n+1‐type) and Pc(a)m (L2n‐type) (category IV). Layers of both types (L2n and L2n+1) alternate along the b direction and have common translation vectors a and c (a ~ 10.0 Å, c ~ 12.0 Å). All ordered polytypes as well as disordered structures can be obtained using the following partial symmetry operators that may be active in the L2n type layer: the 21 screw axis parallel to c [– – 21] or inversion centers and the 21 screw axis parallel to a [21 – –]. Different sequences of operators active in the L2n type layer ([– – 21] screw axes or inversion centers and [21 – –] screw axes) define the formation of multilayered structures with the increased b parameter, which are considered as non‐ MDO polytypes. The microporous heteropolyhedral MT‐frameworks are suitable for the migration of small cations such as Li+, Na+ Ag+. Compounds with the general formula Rb{[6]M3+[[4]T3+P6O20]} (M = Al, Ga; T = Al, Ga) are based on heteropolyhedral MT‐frameworks with the same stoichiometry as in Cs{[6] Al2[[4] TP6O20]} (where T = Al, B). It was found that all the frameworks have common natural tilings, which indicate the close relationships of the two families of compounds. The conclu-sions are supported by the DFT calculation data.

KW - Aluminophosphates

KW - Borophosphates

KW - DFT

KW - Heteropolyhedral framework

KW - Modularity

KW - OD structures

KW - Polymorphism

KW - Polytypism

KW - Topology

KW - borophosphates

KW - ION CONDUCTORS

KW - polytypism

KW - polymorphism

KW - DY3+

KW - modularity

KW - FAMILIES

KW - heteropolyhedral framework

KW - BOROPHOSPHATE GLASSES

KW - METALLOBOROPHOSPHATES

KW - aluminophosphates

KW - topology

KW - BEHAVIOR

KW - CRYSTAL-CHEMISTRY

KW - FRAMEWORKS

KW - LAYERS

KW - KIND

UR - http://www.scopus.com/inward/record.url?scp=85108897688&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/2b774bb2-bb95-36cf-8902-1542bef0903c/

U2 - 10.3390/min11070708

DO - 10.3390/min11070708

M3 - Article

AN - SCOPUS:85108897688

VL - 11

JO - Minerals

JF - Minerals

SN - 2075-163X

IS - 7

M1 - 708

ER -