DOI: 10.17188/1740302
title: Materials Data on SrV6O11 by Materials Project

description: SrV6O11 crystallizes in the monoclinic P2_1 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 VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.01 Å. There are six inequivalent V+3.33+ sites. In the first 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 SrO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second 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 SrO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the third 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 SrO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of V–O bond distances ranging from 2.00–2.12 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 six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the fifth 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 SrO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of V–O bond distances ranging from 1.96–2.17 Å. In the sixth 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 SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of V–O bond distances ranging from 1.79–2.12 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three V+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three V+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three V+3.33+ atoms.