Materials Data on Al(V4Si)3 by Materials Project

Abstract

Al(V4Si)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Si atoms. There are a spread of V–V bond distances ranging from 2.32–2.91 Å. Both V–Al bond lengths are 2.66 Å. Both V–Si bond lengths are 2.63 Å. In the second V site, V is bonded in a 6-coordinate geometry to six V and four Si atoms. There are one shorter (2.39 Å) and four longer (2.88 Å) V–V bond lengths. There are two shorter (2.63 Å) and two longer (2.65 Å) V–Si bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to ten V, one Al, and three Si atoms. There are a spread of V–V bond distances ranging from 2.32–2.95 Å. The V–Al bond length is 2.70 Å. There are one shorter (2.61 Å) and two longer (2.63 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.27 Å) and one longer (2.45 Å) V–V bond lengths. Both V–Al bond lengths are 2.66 Å. Both V–Si bond lengths are 2.63 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six V and four Si atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) V–V bond lengths. There are two shorter (2.63 Å) and two longer (2.65 Å) V–Si bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SiV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SiV12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, and faces with eight equivalent SiV12 cuboctahedra. In the second Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra.