Materials Data on Sr2VFeAsO3 by Materials Project

Abstract

Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharing OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°.