Materials Data on La2SiSeO4 by Materials Project

Abstract

La2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both La–Se bond lengths are 3.22 Å. There are a spread of La–O bond distances ranging from 2.52–2.57 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (3.03 Å) and one longer (3.21 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.53–2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 1-coordinate geometry to four La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom.