Materials Data on Nd2Si5Ni3 by Materials Project

Abstract

Nd2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 2.95–3.15 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are one shorter (2.34 Å) and four longer (2.36 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.