Materials Data on La3FeW(SO2)3 by Materials Project

Abstract

La3WFe(SO2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to four equivalent S2- and six equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.04–3.20 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a 10-coordinate geometry to four equivalent La3+, two equivalent Fe3+, and four equivalent O2- atoms. There are two shorter (3.20 Å) and two longer (3.24 Å) S–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent La3+, one W6+, and two equivalent S2- atoms.