Materials Data on La4GaSi3 by Materials Project

Abstract

La4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Ga2+ atoms.