Materials Data on Ta21Te13 by Materials Project

Abstract

Ta21Te13 crystallizes in the hexagonal P6mm space group. The structure is two-dimensional and consists of one Ta21Te13 sheet oriented in the (0, 0, 1) direction. there are fourteen inequivalent Ta sites. In the first 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 2.79–3.09 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.15 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to three Ta and four Te atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.36 Å. In the third Ta site, Ta is bonded in a distorted L-shaped geometry to two equivalent Ta and four Te atoms. Both Ta–Ta bond lengths are 2.94 Å. There are two shorter (2.89 Å) and two longer (3.61 Å) Ta–Te bond lengths. In the fourth Ta site, Ta is bonded in a distorted linear geometry to six Ta and two Te atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Ta–Ta bond lengths. There are one shorter (2.79 Å) and one longer (2.81 Å) Ta–Te bond lengths. In the fifth Ta site, Ta is bonded in a linear geometry to eight Ta and two Te atoms. There are a spread of Ta–Ta bond distances ranging from 3.03–3.20 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Ta–Te bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to eight Ta and four Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.86–3.19 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.56 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and three equivalent Te atoms. All Ta–Ta bond lengths are 2.83 Å. All Ta–Te bond lengths are 2.93 Å. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to six Ta and four Te atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–3.39 Å. In the ninth Ta site, Ta is bonded in a 2-coordinate geometry to four Ta and three Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.88–2.93 Å. There are a spread of Ta–Te bond distances ranging from 2.84–3.48 Å. In the tenth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.96 Å. There are one shorter (2.87 Å) and two longer (3.07 Å) Ta–Te bond lengths. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.84 Å. There are one shorter (2.82 Å) and two longer (3.20 Å) Ta–Te bond lengths. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.82 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Ta–Te bond lengths. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. There are two shorter (2.82 Å) and one longer (3.05 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and one longer (3.22 Å) Ta–Te bond lengths. In the fourteenth Ta site, Ta is bonded in a linear geometry to twelve Ta and two Te atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Ta–Te bond lengths. There are eleven inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Ta atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four 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 3-coordinate geometry to three Ta atoms. In the sixth Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Ta atoms. In the ninth Te site, Te is bonded in a 3-coordinate geometry to three equivalent Ta atoms. In the tenth Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms. In the eleventh Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms.