Materials Data on CoSiMo by Materials Project
CoMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.74–2.78 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.68–2.80 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two equivalent Co2+ and four Si4- atoms. Both Co–Co bond lengths are 2.45 Å. There are a spread of Co–Si bond distances ranging from 2.25–2.35 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four Co2+ and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) Co–Co bond lengths. There are one shorter (2.33 Å) and one longer (2.44 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Co2+ atoms to form SiCo6Mo6 cuboctahedra that share corners with fourteen SiCo6Mo6 cuboctahedra, edges with six SiCo6Mo6 cuboctahedra, and faces with four equivalent SiCo2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Co2+, and four Si4- atoms to form SiCo2Si4Mo6 cuboctahedra that share corners with eight SiCo6Mo6 cuboctahedra, edges with two equivalent SiCo2Si4Mo6 cuboctahedra, and faces with ten SiCo6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.46 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiCo2Si4Mo6 cuboctahedra that share corners with six SiCo6Mo6 cuboctahedra, edges with six SiCo6Mo6 cuboctahedra, and faces with eight equivalent SiCo2Si4Mo6 cuboctahedra.