Materials Data on YFe5Co5Mo2 by Materials Project

Abstract

YMo2Fe5Co5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Mo, eight Fe, and ten Co atoms. Both Y–Mo bond lengths are 3.04 Å. There are two shorter (3.05 Å) and six longer (3.24 Å) Y–Fe bond lengths. There are a spread of Y–Co bond distances ranging from 2.99–3.23 Å. Mo is bonded in a 10-coordinate geometry to one Y, one Mo, seven Fe, and five Co atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.92 Å. There are a spread of Mo–Co bond distances ranging from 2.59–2.69 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to one Y, four equivalent Mo, four Fe, and five Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.59–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Mo, two equivalent Fe, and six Co atoms to form distorted FeY2Fe2Co6Mo2 cuboctahedra that share corners with six CoY2Fe5Co3Mo2 cuboctahedra, corners with eight FeY2Fe2Co6Mo2 cuboctahedra, edges with two equivalent CoY2Fe5Co3Mo2 cuboctahedra, edges with four FeY2Fe4Co4Mo2 cuboctahedra, faces with four FeY2Fe4Co4Mo2 cuboctahedra, and faces with six CoY2Fe5Co3Mo2 cuboctahedra. There are a spread of Fe–Co bond distances ranging from 2.35–2.44 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent Mo, four Fe, and four Co atoms to form distorted FeY2Fe4Co4Mo2 cuboctahedra that share corners with six CoY2Fe5Co3Mo2 cuboctahedra, corners with eight FeY2Fe2Co6Mo2 cuboctahedra, edges with two equivalent FeY2Fe2Co6Mo2 cuboctahedra, edges with four CoY2Fe4Co4Mo2 cuboctahedra, faces with four FeY2Fe2Co6Mo2 cuboctahedra, and faces with six CoY2Fe5Co3Mo2 cuboctahedra. Both Fe–Fe bond lengths are 2.35 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Y, two equivalent Mo, four Fe, and four Co atoms to form distorted FeY2Fe4Co4Mo2 cuboctahedra that share corners with six CoY2Fe5Co3Mo2 cuboctahedra, corners with eight FeY2Fe2Co6Mo2 cuboctahedra, edges with two equivalent FeY2Fe2Co6Mo2 cuboctahedra, edges with four CoY2Fe4Co4Mo2 cuboctahedra, faces with four FeY2Fe2Co6Mo2 cuboctahedra, and faces with six CoY2Fe5Co3Mo2 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, two equivalent Mo, five Fe, and three Co atoms to form distorted CoY2Fe5Co3Mo2 cuboctahedra that share corners with six FeY2Fe2Co6Mo2 cuboctahedra, corners with eight CoY2Fe5Co3Mo2 cuboctahedra, edges with three FeY2Fe2Co6Mo2 cuboctahedra, edges with four CoY2Fe5Co3Mo2 cuboctahedra, faces with three CoY2Fe5Co3Mo2 cuboctahedra, and faces with six FeY2Fe2Co6Mo2 cuboctahedra. There are one shorter (2.46 Å) and two longer (2.67 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Mo, five Fe, and three Co atoms. The Co–Co bond length is 2.45 Å. In the third Co site, Co is bonded to two equivalent Y, two equivalent Mo, four Fe, and four Co atoms to form distorted CoY2Fe4Co4Mo2 cuboctahedra that share corners with six FeY2Fe2Co6Mo2 cuboctahedra, corners with eight CoY2Fe5Co3Mo2 cuboctahedra, edges with two equivalent CoY2Fe5Co3Mo2 cuboctahedra, edges with four FeY2Fe4Co4Mo2 cuboctahedra, faces with four equivalent CoY2Fe5Co3Mo2 cuboctahedra, and faces with six FeY2Fe2Co6Mo2 cuboctahedra.