Materials Data on LiEu3SiCl3O4 by Materials Project

Abstract

LiEu3SiO4Cl3 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.56 Å) and four longer (2.71 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.26 Å) Li–O bond lengths. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 2-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.93 Å) Eu–O bond lengths. There are two shorter (2.96 Å) and two longer (3.05 Å) Eu–Cl bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.47–2.61 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Eu–Cl bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 2-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.75 Å) Eu–O bond lengths. There are two shorter (2.96 Å) and two longer (3.21 Å) Eu–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, three Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Eu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms.