Materials Data on Ta6TeSe2 by Materials Project

Abstract

Ta6TeSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta6TeSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta, two equivalent Te, and two Se atoms. Both Ta–Ta bond lengths are 2.88 Å. Both Ta–Te bond lengths are 2.89 Å. Both Ta–Se bond lengths are 2.71 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.87 Å. The Ta–Te bond length is 2.92 Å. All Ta–Se bond lengths are 2.70 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.88 Å. The Ta–Te bond length is 2.91 Å. There are one shorter (2.69 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta and one Se atom. Both Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.83 Å. In the fifth Ta site, Ta is bonded in a 9-coordinate geometry to eight Ta and one Te atom. There are one shorter (2.88 Å) and one longer (2.89 Å) Ta–Ta bond lengths. The Ta–Te bond length is 3.19 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and one Se atom. The Ta–Se bond length is 2.85 Å. Te is bonded in a 5-coordinate geometry to five Ta atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms.