Materials Data on SrCO3 by Materials Project

Abstract

SrCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.58 Å) and four longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.93 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one C4+ atom.