Materials Data on BaFe(Si2O5)2 by Materials Project

Abstract

BaFeSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom.