Materials Data on Nb3AlV3Sn by Materials Project

Abstract

Nb3V3AlSn is beta Uranium-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to four equivalent Nb, six V, two equivalent Al, and two equivalent Sn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–V bond distances ranging from 2.43–3.14 Å. There are one shorter (2.81 Å) and one longer (2.84 Å) Nb–Al bond lengths. There are one shorter (2.88 Å) and one longer (2.92 Å) Nb–Sn bond lengths. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. The V–V bond length is 3.16 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (3.10 Å) and one longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–Nb bond distances ranging from 2.43–3.14 Å. There are two shorter (3.10 Å) and two longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–Nb bond distances ranging from 2.43–3.14 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. Al is bonded to six equivalent Nb and six V atoms to form AlNb6V6 cuboctahedra that share edges with six equivalent AlNb6V6 cuboctahedra and faces with eight equivalent SnNb6V6 cuboctahedra. Sn is bonded to six equivalent Nb and six V atoms to form SnNb6V6 cuboctahedra that share edges with six equivalent SnNb6V6 cuboctahedra and faces with eight equivalent AlNb6V6 cuboctahedra.