Materials Data on SrCr10O15 by Materials Project

Abstract

SrCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.06–2.32 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Cr–O bond distances ranging from 1.98–2.21 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form OCr6 octahedra that share corners with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with four equivalent OSrCr4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal bipyramids that share corners with four equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with four equivalent OSrCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Sr2+ and three Cr+2.80+ atoms to form distorted OSrCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OSrCr3 tetrahedra, corners with four equivalent OSrCr4 trigonal bipyramids, corners with four equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OSrCr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal pyramids that share corners with two equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, an edgeedge with one OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with two equivalent OSrCr4 trigonal pyramids.