DOI: 10.17188/1690828
title: Materials Data on NdFe5Co5Mo2 by Materials Project

description: NdMo2Fe5Co5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Mo, eight Fe, and ten Co atoms. Both Nd–Mo bond lengths are 3.10 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.27 Å. Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, seven Fe, and five Co atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.62–2.95 Å. There are a spread of Mo–Co bond distances ranging from 2.61–2.69 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to one Nd, four equivalent Mo, four Fe, and five Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. There are a spread of Fe–Co bond distances ranging from 2.61–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, two equivalent Fe, and six Co atoms to form distorted FeNd2Fe2Co6Mo2 cuboctahedra that share corners with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, corners with eight FeNd2Fe2Co6Mo2 cuboctahedra, edges with four FeNd2Fe4Co4Mo2 cuboctahedra, faces with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, and faces with four FeNd2Fe4Co4Mo2 cuboctahedra. There are a spread of Fe–Co bond distances ranging from 2.36–2.46 Å. In the third Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, four Fe, and four Co atoms to form distorted FeNd2Fe4Co4Mo2 cuboctahedra that share corners with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, corners with eight FeNd2Fe2Co6Mo2 cuboctahedra, edges with two equivalent FeNd2Fe2Co6Mo2 cuboctahedra, edges with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, faces with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, and faces with four FeNd2Fe2Co6Mo2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. All Fe–Co bond lengths are 2.47 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, four Fe, and four Co atoms to form distorted FeNd2Fe4Co4Mo2 cuboctahedra that share corners with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, corners with eight FeNd2Fe2Co6Mo2 cuboctahedra, edges with two equivalent FeNd2Fe2Co6Mo2 cuboctahedra, edges with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, faces with two equivalent CoNd2Fe4Co4Mo2 cuboctahedra, and faces with four FeNd2Fe2Co6Mo2 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, five Fe, and three Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.76 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, five Fe, and three Co atoms. The Co–Co bond length is 2.46 Å. In the third Co site, Co is bonded to two equivalent Nd, two equivalent Mo, four Fe, and four Co atoms to form distorted CoNd2Fe4Co4Mo2 cuboctahedra that share corners with four equivalent CoNd2Fe4Co4Mo2 cuboctahedra, corners with six FeNd2Fe2Co6Mo2 cuboctahedra, edges with four FeNd2Fe4Co4Mo2 cuboctahedra, and faces with six FeNd2Fe2Co6Mo2 cuboctahedra.