Materials Data on Ta6Te3S by Materials Project

Abstract

Ta6Te3S crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nineteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, four Te, and one S atom. The Ta–Ta bond length is 2.90 Å. There are a spread of Ta–Te bond distances ranging from 2.95–3.11 Å. The Ta–S bond length is 2.48 Å. In the second Ta site, Ta is bonded in a 3-coordinate geometry to one Ta and three Te atoms. The Ta–Ta bond length is 3.15 Å. There are a spread of Ta–Te bond distances ranging from 2.88–2.91 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, two Te, and one S atom. The Ta–Ta bond length is 3.04 Å. There are one shorter (2.84 Å) and one longer (2.89 Å) Ta–Te bond lengths. The Ta–S bond length is 2.52 Å. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to two Ta, three Te, and one S atom. There are one shorter (2.97 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Te bond distances ranging from 2.86–3.11 Å. The Ta–S bond length is 2.52 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to two Ta, three Te, and one S atom. There are one shorter (2.81 Å) and one longer (2.97 Å) Ta–Ta bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–3.25 Å. The Ta–S bond length is 2.52 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to eight Ta, three Te, and one S atom. There are a spread of Ta–Ta bond distances ranging from 2.78–3.27 Å. There are a spread of Ta–Te bond distances ranging from 2.83–3.05 Å. The Ta–S bond length is 3.27 Å. In the seventh Ta site, Ta is bonded in a 2-coordinate geometry to one Ta, one Te, and two S atoms. The Ta–Ta bond length is 3.08 Å. The Ta–Te bond length is 2.87 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Ta–S bond lengths. In the eighth Ta site, Ta is bonded in a 3-coordinate geometry to one Ta and three Te atoms. The Ta–Ta bond length is 2.90 Å. There are a spread of Ta–Te bond distances ranging from 2.83–3.03 Å. In the ninth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta and three Te atoms. The Ta–Ta bond length is 2.92 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.24 Å. In the tenth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–3.00 Å. There are a spread of Ta–Te bond distances ranging from 2.85–3.17 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.82 Å) and one longer (3.20 Å) Ta–Te bond lengths. The Ta–S bond length is 2.44 Å. In the twelfth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta, one Te, and one S atom. The Ta–Ta bond length is 2.86 Å. The Ta–Te bond length is 2.85 Å. The Ta–S bond length is 2.65 Å. In the thirteenth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two equivalent Te atoms. Both Ta–Te bond lengths are 2.87 Å. In the fourteenth Ta site, Ta is bonded in a distorted L-shaped geometry to one Ta, two Te, and one S atom. There are one shorter (2.79 Å) and one longer (3.50 Å) Ta–Te bond lengths. The Ta–S bond length is 2.47 Å. In the fifteenth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and one Te atom. The Ta–Ta bond length is 2.68 Å. The Ta–Te bond length is 2.80 Å. In the sixteenth Ta site, Ta is bonded in a 3-coordinate geometry to one Ta and three Te atoms. There are a spread of Ta–Te bond distances ranging from 2.86–2.92 Å. In the seventeenth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.83 Å) and one longer (2.99 Å) Ta–Te bond lengths. The Ta–S bond length is 2.63 Å. In the eighteenth Ta site, Ta is bonded in a 3-coordinate geometry to two Ta and three S atoms. The Ta–Ta bond length is 3.19 Å. There are one shorter (2.49 Å) and two longer (2.56 Å) Ta–S bond lengths. In the nineteenth Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve Ta atoms. There are nine inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 3-coordinate geometry to three Ta atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fifth Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the sixth Te site, Te is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Te site, Te is bonded in a 6-coordinate geometry to six Ta atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six Ta atoms. In the ninth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to six Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.