Materials Data on Sr4Al6MoO16 by Materials Project

Abstract

Sr4MoAl6O16 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with two equivalent MoO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, and edges with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with eight equivalent SrO8 hexagonal bipyramids. All Mo–O bond lengths are 1.80 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.