Materials Data on La10Si8O3 by Materials Project

Abstract

La10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.25 Å) and two longer (3.31 Å) La–Si bond lengths. Both La–O bond lengths are 2.85 Å. In the second La3+ site, La3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (3.09 Å) and two longer (3.17 Å) La–Si bond lengths. Both La–O bond lengths are 2.34 Å. In the third La3+ site, La3+ is bonded to twelve equivalent Si3- atoms to form face-sharing LaSi12 cuboctahedra. All La–Si bond lengths are 3.35 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to nine La3+ atoms. O2- is bonded to six La3+ atoms to form corner-sharing OLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.