Materials Data on Ta5AuS by Materials Project

Abstract

AuTa5S crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 3.02 Å. Both Ta–Au bond lengths are 3.11 Å. Both Ta–S bond lengths are 2.48 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 2.87 Å. Both Ta–Au bond lengths are 2.83 Å. Both Ta–S bond lengths are 2.50 Å. In the third Ta site, Ta is bonded in a distorted q6 geometry to twelve Ta atoms. There are three shorter (2.84 Å) and three longer (2.93 Å) Ta–Ta bond lengths. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Ta and three equivalent Au atoms. All Ta–Au bond lengths are 2.77 Å. Au is bonded in a 9-coordinate geometry to nine Ta atoms. S is bonded to six Ta atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°.