Materials Data on Sr2Al3FeO8 by Materials Project

Abstract

Sr2FeAl3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.10 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom.