Materials Data on Nd4Si5 by Materials Project

Abstract

Nd4Si5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 3.09–3.31 Å. In the second Nd3+ site, 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 3.11–3.31 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 3.02–3.21 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.17 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+2.40- atoms. The Si–Si bond length is 2.36 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Nd3+ and two equivalent Si+2.40- atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to six Nd3+ and one Si+2.40- atom.