Materials Data on SiBi2O5 by Materials Project

Abstract

Bi2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Si4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms.