Materials Data on SrV5NiO11 by Materials Project

Abstract

SrV5NiO11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent NiO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Sr–O bond lengths. There are two inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent SrO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is four shorter (1.96 Å) and two longer (1.97 Å) V–O bond length. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent NiO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.87 Å) and two longer (2.46 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+3.60+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+3.60+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent V+3.60+, and one Ni2+ atom.