Abstract
Aspects of the bond topology and chemical composition of a mineral may be incorporated into a general formula by writing the local topological details of each cation and anion, along with their chemical identity, as a general expression called a structure-generating function. Here, this procedure is described for polysomatic T–O–T and H–O–H structures. We may write tetrahedrally coordinated cations and their associated anions as {T2nΘm}. For {T2nΘm} to be a chain or ribbon, 5n < m ≤ 6n, and we may write m as 5n + N, where N is an integer. Within the {T2nΘ(5n+N)} unit, we may recognize three types of anion vertices: (1) bridging anions, Θbr, that are bonded to two T cations; (2) apical anions, Θap, that are involved in linkage to other cations out of the plane of the bridging anions; and (3) linking anions, Θl, that link to non-T cations in the plane of the bridging anions. We may incorporate the connectivity of the cations in our algebraic representation of the chain as follows: where a + b + c = 5n + N. The apical anions of the T- or H-sheets provide some anions of the layer of octahedra. We may use the handshaking di-lemma of graph theory to examine the interaction between the two types of layers, and write a Structure-Generating Function, S(N;n), that gives both the stoichiometry and aspects of the bond topology of the structures.
This expression also generates mixed-ribbon polysomatic structures. Thus S(1;2+3) gives the chemical composition and structure of the mixed-chain pyribole chesterite, and S(2;1+4) gives the chemical composition and structure of the mixed-chain H–O–H mineral, veblenite.