Materials Data on SrSiO3 by Materials Project

Abstract

SrSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 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 1.61–1.70 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 1.62–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom.