Materials Data on NdSiPd by Materials Project

Abstract

NdPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 3.02–3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.16–3.33 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.19 Å. In the third Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 2.99–3.22 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.33 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Nd2+ and three Si4- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to three equivalent Nd2+ and three equivalent Si4- atoms. There are two shorter (2.57 Å) and one longer (2.64 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to four Nd2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.59–2.93 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three Pd2+, and one Si4- atom.