Materials Data on Co2Mo3 by Materials Project

Abstract

Mo3Co2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.61–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the second Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.62–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.01 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.84 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.02 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the fifth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.61 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the sixth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.65–2.84 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are one shorter (2.61 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.56–2.83 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and seven Co atoms. The Mo–Mo bond length is 2.61 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. Both Mo–Mo bond lengths are 2.89 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the tenth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the eleventh Mo site, Mo is bonded in a 12-coordinate geometry to six Mo and five Co atoms. Both Mo–Mo bond lengths are 2.90 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.96 Å. In the twelfth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.94 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the sixth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the seventh Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. In the eighth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra.