DOI: 10.17188/1739136
title: Materials Data on BaV6O11 by Materials Project

description: BaV6O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six VO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.03 Å. There are five inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of V–O bond distances ranging from 1.91–2.30 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms.