Materials Data on SiGeO3 by Materials Project

Abstract

GeSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.97–2.28 Å. In the second Ge2+ site, Ge2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.