Materials Data on SrCrHO2 by Materials Project

Abstract

SrCrHO2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent H1- and eight equivalent O2- atoms to form SrH4O8 cuboctahedra that share corners with twelve equivalent SrH4O8 cuboctahedra, faces with six equivalent SrH4O8 cuboctahedra, and faces with eight equivalent CrH2O4 octahedra. All Sr–H bond lengths are 2.85 Å. All Sr–O bond lengths are 2.70 Å. Cr3+ is bonded to two equivalent H1- and four equivalent O2- atoms to form CrH2O4 octahedra that share corners with six equivalent CrH2O4 octahedra and faces with eight equivalent SrH4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–H bond lengths are 1.80 Å. All Cr–O bond lengths are 2.01 Å. H1- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Cr3+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cr3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.