Materials Data on Ta10SeS3 by Materials Project

Abstract

Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.