Materials Data on NdMgSi2 by Materials Project

Abstract

MgNdSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.77 Å. Nd is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Nd–Si bond distances ranging from 3.11–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Nd, and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are two shorter (3.11 Å) and four longer (3.25 Å) Si–Nd bond lengths. There are one shorter (2.32 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are two shorter (3.11 Å) and four longer (3.25 Å) Si–Nd bond lengths. The Si–Si bond length is 2.32 Å.