Materials Data on Sr2AlV11O22 by Materials Project

Abstract

Sr2V11AlO22 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–3.00 Å. In the second Sr2+ site, 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 AlO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.97 Å. There are five inequivalent V+3.36+ sites. In the first V+3.36+ site, V+3.36+ 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 53–55°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the second V+3.36+ site, V+3.36+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the third V+3.36+ site, V+3.36+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, edges with two SrO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the fourth V+3.36+ site, V+3.36+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, edges with two SrO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.94–2.04 Å. In the fifth V+3.36+ site, V+3.36+ 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 43–58°. There are a spread of V–O bond distances ranging from 1.87–2.24 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Al–O bond distances ranging from 1.78–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+3.36+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.36+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+3.36+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three V+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three V+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent V+3.36+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent V+3.36+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.36+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.36+ atoms.