Jubilite: A 4-,8-Connected Cubic Structural Pattern in Space Group Pm3

Science Direct Working Paper No S1574-0331(04)70245-3

20 Pages Posted: 26 May 2017 Last revised: 9 Dec 2017

See all articles by Michael J. Bucknum

Michael J. Bucknum

Georgia College & State University - Department of Chemistry and Physics; Cornell University - Department of Chemistry and Chemical Biology

Date Written: April 2002

Abstract

In the course of investigating structural modifications of the 3-,4-connected net known as the PtO structure-type (Waserite), a novel 4-,8-connected structure-type was discovered. This lattice is generated by replacing the 3-connected trigonal planar vertices of the PtO structure-type with 4-connected tetrahedral vertices, to achieve a structure which possesses a generic empirical formula of JKL. In such a topological modification, the four 3-fold axes of the parent cubic, Pm3n, PtO structure-type are retained. Thus the 4-connected tetrahedral vertices are oriented so as to preserve cubic symmetry in the resulting Pm3, JKL (jubilite) lattice. The unit cell contains a single 8-connected cube-centered vertex, six 4-connected distorted square planar vertices and eight 4-connected distorted tetrahedral vertices. It is a Wellsean structure with a Wells point symbol given by (468)(48)(48) and a Schläfli symbol of (5, 4.2667). This latter index reveals a decrease in the lattice’s polygonality and concomitant increase in the connectivity through the transformation from Waserite to jubilite. The topology of the parent Waserite lattice (PtO) corresponds to that of the Catalan structures with the Wells point symbol (8)(8), which has the Schläfli symbol (8, 3.4285). Finally, it can be seen that a sequence of structure-types starting with Waserite (PtO) and moving to jubilite (JKL) and finally to fluorite (CaF) represents a continuous crystallographic structural transformation in which the symmetry and topology undergo concomitant changes from one structure-type (Waserite) to the other structure-types. The topology of the fluorite lattice, represented by the Wells point symbol (4)(4), and the Schläfli symbol (4, 5), indicates a discontinuous topological transformation from the intermediate jubilite lattice; like the discontinuous topological transformation from PtO to JKL; in which the polygonality is again reduced, in this step from 5 to 4, and the connectivity is concomitantly increased, from 4.2667 to 5, during the continuous structural transformation. The 1 index, a topological measure of the form of a structure-type in terms of the ratio of the weighted average polygonality to the weighted average connectivity in the unit cell, decreases in the sequence from PtO (2.3333) to jubilite (1.3476) to fluorite (0.7500). This indicates the discontinuous, though monotonic, appearance of more closed networks upon increasing the connectivity and concomitantly decreasing the polygonality in the structural sequence. Interestingly, the ratios of the form indexes of the adjacent members in this series: 1/1 and 1/1, are approximately equal to each other.

Keywords: physchem/0204007, Physical Chemistry > Solid State Chemistry and Materials

Suggested Citation

Bucknum, Michael J., Jubilite: A 4-,8-Connected Cubic Structural Pattern in Space Group Pm3 (April 2002). Chemistry Preprint Archive Vol. 2002, Issue 4, pp 138-157. Available at SSRN: https://ssrn.com/abstract=2969250

Michael J. Bucknum (Contact Author)

Georgia College & State University - Department of Chemistry and Physics ( email )

CBX 82
Milledgeville, GA 31061
United States

Cornell University - Department of Chemistry and Chemical Biology ( email )

Ithaca, NY 14853
United States

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