Materials Data on Ta2Au by Materials Project

Abstract

AuTa2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to three Ta and six Au atoms. There are two shorter (2.80 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are two shorter (3.01 Å) and four longer (3.12 Å) Ta–Au bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four equivalent Au atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Ta–Au bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ta and five Au atoms. Both Ta–Ta bond lengths are 2.62 Å. There are a spread of Ta–Au bond distances ranging from 2.92–2.94 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight Ta and four equivalent Au atoms to form distorted edge-sharing AuTa8Au4 cuboctahedra. All Au–Au bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to ten Ta and two Au atoms. The Au–Au bond length is 2.91 Å.