Materials Data on SrCrO3 by Materials Project

Abstract

SrCrO3 is (Cubic) 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six CrO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six CrO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.86–1.99 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms.