Modelling the structural variation of quartz and germanium dioxide with temperature by means of transformed crystallographic data.

ABSTRACT: The pseudocubic (PC) parameterization of O₄ tetrahedra [Reifenberg & Thomas (2018). Acta Cryst. B74, 165-181] is applied to quartz (SiO₂) and its structural analogue germanium dioxide (GeO₂). In α-quartz and GeO₂, the pseudocubes are defined by three length parameters, a_PC, b_PC and c_PC, together with an angle parameter α_PC. In β-quartz, α_PC has a fixed value of 90°. For quartz, the temperature evolution of parameters for the pseudocubes and the silicon ion network is established by reference to the structural refinements of Antao [Acta Cryst. (2016), B72, 249-262]. In α-quartz, the curve-fitting employed to express the non-linear temperature dependence of pseudocubic length and Si parameters

SUBMITTER: Fricke M 

PROVIDER: S-EPMC8182799 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature