Materials Data on AlV9Au2 by Materials Project

Abstract

V9Au2Al crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are a spread of V–V bond distances ranging from 2.40–2.99 Å. Both V–Au bond lengths are 2.71 Å. Both V–Al bond lengths are 2.71 Å. In the second V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are one shorter (2.48 Å) and four longer (2.99 Å) V–V bond lengths. Both V–Au bond lengths are 2.72 Å. Both V–Al bond lengths are 2.72 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Au atoms. The V–V bond length is 2.33 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) V–Au bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to four V, three Au, and one Al atom. There are a spread of V–V bond distances ranging from 2.41–2.92 Å. There are two shorter (2.72 Å) and one longer (2.76 Å) V–Au bond lengths. The V–Al bond length is 2.67 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are a spread of V–V bond distances ranging from 2.39–2.96 Å. Both V–Au bond lengths are 2.72 Å. Both V–Al bond lengths are 2.69 Å. In the sixth V site, V is bonded in a 2-coordinate geometry to ten V, two Au, and two equivalent Al atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) V–V bond lengths. There are one shorter (2.72 Å) and one longer (2.73 Å) V–Au bond lengths. Both V–Al bond lengths are 2.70 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Au atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) V–V bond lengths. There are two shorter (2.70 Å) and two longer (2.72 Å) V–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent AuV12 cuboctahedra, and faces with eight equivalent AuV12 cuboctahedra. In the second Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with six AuV12 cuboctahedra, faces with four equivalent AuV12 cuboctahedra, and faces with four equivalent AlV12 cuboctahedra. In the third Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with six AuV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share an edgeedge with one AuV12 cuboctahedra, edges with five equivalent AlV12 cuboctahedra, and faces with eight AuV12 cuboctahedra.