Materials Data on BaV13O18 by Materials Project

Abstract

BaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are six shorter (3.14 Å) and six longer (3.24 Å) Ba–O bond lengths. There are three inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.07–2.24 Å. In the third V+2.62+ site, V+2.62+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent VO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All V–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms.