DOI: 10.17188/1272346
title: Materials Data on SrCoO3 by Materials Project

description: SrCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.50–2.91 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 2.51–2.91 Å. In the third 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 2.48–2.99 Å. In the fourth 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 2.47–3.00 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Co4+ atoms. In the third O2- site, O2- is bonded to one Sr2+ and three Co4+ atoms to form distorted OSrCo3 trigonal pyramids that share corners with five OSr5 square pyramids and corners with two equivalent OSrCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with two equivalent OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and three Co4+ atoms to form distorted OSrCo3 trigonal pyramids that share corners with five OSr5 square pyramids and corners with two equivalent OSrCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with two equivalent OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with three OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the twelfth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with three OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids.