Materials Data on Y3Si3Ni by Materials Project

Abstract

Y3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing YSi5 trigonal bipyramids. There are four shorter (2.95 Å) and one longer (3.03 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.93–3.09 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.27 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.21 Å) and two longer (2.31 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 Y3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two equivalent Ni3+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Y3+, one Ni3+, and two equivalent Si4- atoms.