Materials Data on La4Ti3(SO2)4 by Materials Project

Abstract

La4Ti3S4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.24 Å. There are a spread of La–O bond distances ranging from 2.52–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.03 Å. There are a spread of La–O bond distances ranging from 2.50–2.66 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.03 Å. There are a spread of La–O bond distances ranging from 2.54–2.69 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent TiSO5 trigonal bipyramids. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four equivalent S2- and two equivalent O2- atoms. All Ti–S bond lengths are 2.57 Å. Both Ti–O bond lengths are 1.88 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.92 Å) Ti–O bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.