Materials Data on La3Si3Ni by Materials Project

Abstract

La3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.35 Å. In the second La3+ site, La3+ is bonded to five Si4- atoms to form distorted LaSi5 trigonal bipyramids that share corners with six equivalent LaSi8 hexagonal bipyramids, corners with four equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent LaSi5 trigonal bipyramids. There are four shorter (3.12 Å) and one longer (3.32 Å) La–Si bond lengths. In the third La3+ site, La3+ is bonded to eight Si4- atoms to form distorted LaSi8 hexagonal bipyramids that share corners with four equivalent LaSi8 hexagonal bipyramids, corners with six equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, edges with two equivalent LaSi5 trigonal bipyramids, and faces with two equivalent LaSi8 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.19–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.29 Å) and two longer (2.38 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one Ni3+, and two equivalent Si4- atoms.