Materials Data on NdGaSi by Materials Project

Abstract

NdGaSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 pentagonal pyramids. There are two shorter (3.19 Å) and four longer (3.22 Å) Nd–Si bond lengths. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. There are two shorter (3.19 Å) and four longer (3.22 Å) Si–Nd bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Ga bond lengths.