Summary: Crystal-chemical calculations are based on three chemically analysed samples of ettringite and their respective unit-cell dimensions and specific gravities. The large hexagonal unit cell is deduced to contain 384 oxygen atoms, 64 cations with co-ordination number 6 or more, and 48 cations with co-ordination number 4 or less. Some substitution of cations with co-ordination number 3 apparently takes place, and any excess above 192 H2O takes place in the form of substitution of (H4O4) for XO4 anionic groups. The isomorphism is extremely complex but can be generalized in simple form as 16[A4(XO4)3˙(H2O)12] where A represents atoms with six-fold co-ordination (Ca, Na, Al) and X represents atoms with four-fold co-ordination (S, Si, H4, and possibly some of the Al). It is implied that an isostructural series of silicon-containing calcium aluminium sulphate hydrates might exist, the extreme compositions of which are: 6CaO.Al2O3.3SO3.3SiO2.24H2O and 6CaO.Al2O3.3SO3.30H2O.
The crystal structures of ettringite and thaumasite must be closely related.