Materials Data on Al(V4Sn)3 by Materials Project

Abstract

Al(V4Sn)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 six V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–V bond distances ranging from 2.27–3.02 Å. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.79 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V and four Sn atoms. The V–V bond length is 2.46 Å. All V–Sn bond lengths are 2.76 Å. In the third V site, V is bonded in a 6-coordinate geometry to four V, one Al, and three Sn atoms. There are a spread of V–V bond distances ranging from 2.41–2.91 Å. The V–Al bond length is 2.65 Å. There are two shorter (2.78 Å) and one longer (2.81 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 3-coordinate geometry to ten V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.28 Å) and one longer (2.67 Å) V–V bond lengths. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.78 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Sn atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) V–V bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) V–Sn bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SnV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. In the second Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra.