Materials Data on Nd3Si3Ni by Materials Project

Abstract

Nd3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing NdSi5 trigonal bipyramids. There are four shorter (3.07 Å) and one longer (3.19 Å) Nd–Si bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.15–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.37 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 Nd3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Ni3+, and two equivalent Si4- atoms.