Materials Data on Nd(Co5Mo)2 by Materials Project

Abstract

Nd(MoCo5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Co atoms. Both Nd–Mo bond lengths are 3.07 Å. There are a spread of Nd–Co bond distances ranging from 2.98–3.23 Å. Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Co atoms. The Mo–Mo bond length is 2.40 Å. There are a spread of Mo–Co bond distances ranging from 2.60–2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, two equivalent Mo, and eight Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNd2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Co atoms. There are four shorter (2.44 Å) and two longer (2.63 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Nd, two equivalent Mo, and eight Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNd2Co8Mo2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, four equivalent Mo, and nine Co atoms. The Co–Co bond length is 2.37 Å.