Materials Data on Nd2FeCo17Si8 by Materials Project

Abstract

Nd2FeCo17Si8 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) Nd–Si bond lengths. Fe2+ is bonded in a 12-coordinate geometry to four equivalent Co+1.41+ and four equivalent Si4- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Si bond lengths are 2.33 Å. There are five inequivalent Co+1.41+ sites. In the first Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the second Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the third Co+1.41+ site, Co+1.41+ is bonded in a 7-coordinate geometry to one Fe2+, two equivalent Co+1.41+, and four Si4- atoms. Both Co–Co bond lengths are 2.33 Å. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the fourth Co+1.41+ site, Co+1.41+ is bonded in a 4-coordinate geometry to two equivalent Co+1.41+ and four Si4- atoms. There are two shorter (2.47 Å) and two longer (2.54 Å) Co–Si bond lengths. In the fifth Co+1.41+ site, Co+1.41+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, one Fe2+, and eight Co+1.41+ atoms. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, nine Co+1.41+, and one Si4- atom. The Si–Si bond length is 2.80 Å.