Materials Data on AlCoW by Materials Project

Abstract

AlCoW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to three equivalent W, five Co, and seven Al atoms. There are one shorter (2.91 Å) and two longer (2.98 Å) W–W bond lengths. There are three shorter (2.68 Å) and two longer (2.90 Å) W–Co bond lengths. There are a spread of W–Al bond distances ranging from 2.82–2.90 Å. In the second W site, W is bonded in a 12-coordinate geometry to four W, seven Co, and five Al atoms. The W–W bond length is 2.72 Å. There are a spread of W–Co bond distances ranging from 2.73–2.91 Å. There are a spread of W–Al bond distances ranging from 2.74–2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six W and six Al atoms to form distorted CoAl6W6 cuboctahedra that share corners with four equivalent AlAl2Co4W6 cuboctahedra, corners with six CoAl6W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with fourteen AlAl2Co4W6 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.38–2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six W, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.59 Å. Both Co–Al bond lengths are 2.33 Å. In the third Co site, Co is bonded to six W, four equivalent Co, and two equivalent Al atoms to form distorted CoAl2Co4W6 cuboctahedra that share corners with six CoAl6W6 cuboctahedra, corners with twelve AlAl2Co4W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. Both Co–Al bond lengths are 2.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six W, four Co, and two equivalent Al atoms to form distorted AlAl2Co4W6 cuboctahedra that share corners with four CoAl6W6 cuboctahedra, corners with four equivalent AlAl4Co2W6 cuboctahedra, edges with six equivalent AlAl2Co4W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with eight AlAl2Co4W6 cuboctahedra. Both Al–Al bond lengths are 2.54 Å. In the second Al site, Al is bonded to six W, two equivalent Co, and four Al atoms to form distorted AlAl4Co2W6 cuboctahedra that share corners with four equivalent CoAl2Co4W6 cuboctahedra, corners with eight AlAl2Co4W6 cuboctahedra, edges with two equivalent AlAl4Co2W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Al–Al bond lengths.