Enumeration of four-connected three-dimensional nets. II. Conversion of edges of three-connected 2D nets into zigzag chains

Abstract

Four-connected three-dimensional (3D) nets were systematically enumerated by converting some horizontal edges of a vertical stack of three-connected two-dimensional (2D) nets into vertical zigzag chains. 77 out of 131 2D nets were selected for enumeration, and different arrangements of zigzag edges and horizontal edges were investigated. This yielded 138 3D nets of which 19 are represented by known structures: cristobalite; tridymite; MAPO-39 (International Zeolite Association Structure Commission code ATN); svyatoslavite; Li-A(BW) (ABW); cancrinite (CAN); AlPO-31 (ATO); MAPO-36 (ATS); BaFe(2)O(4); 'nepheline hydrate' (JBW); bikitaite (BIK); KBGe(2)O(6); CsAlSi(5)O(12) (CAS); UiO-6 (OSI); Theta-1 (TON); ZSM-12 (MTW); ZSM-23 (MTT); AlPO-53C; and CIT-5 (CFI).

Hypothetical Uninodal Zeolite Structures: Comparison of AlPO4 and SiO2 Compositions Using Computer Simulation

“…Regardless of composition, the structures of such zeolitic materials are based on periodic three-dimensional, 4-connected nets built of TO 4 units. , Using a combination of geometric and chemical principles, it is therefore possible to generate potential new framework topologies. Indeed many attempts have been made to enumerate possible structures using a variety of computational algorithms, including various systematic and combinatorial methods, as well as to analyze their structures and evaluate their feasibility. − …”

“…Indeed many attempts have been made to enumerate possible structures using a variety of computational algorithms, including various systematic and combinatorial methods, as well as to analyze their structures and evaluate their feasibility. [3][4][5][6][7][8][9][10][11] Delgado Friedrichs et al 12 addressed the problem by applying tiling theory to enumerate systematically uni-, bi-, and trinodal 4-connected nets. The structures thus generated were subsequently treated as silica polymorphs and optimized using lattice energy minimization.…”

A new 2D 5-connected coordination polymer based on 3,4-bis(pyridin-4-ylmethoxy)benzoic acid ligand

“…The topological analysis of metalorganic frameworks has been a topical research area not only for the importance of simplifying complicated frameworks of CPs but also for the instructive role in the rational design of some predicted functional materials [15,16]. To date, network topologies in CPs have been discussed in several notable reviews [17][18][19][20][21] following a seminal compilation by Wells decades ago [22,23]. The analysis of data for existing materials reveals that the nets with high frequency are topologically symmetrical and, in particular, have small numbers of types of nodes and edges [24,25], such as 3-connected srs, 4-connected dia, 6-connected pcu, and 8-connncted bcu nets.…”