Materials Data on TaSe2 by Materials Project

Abstract

TaSe2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaSe2 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Ta–Se bond lengths. In the second Ta4+ site, Ta4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.40–2.49 Å. In the third Ta4+ site, Ta4+ is bonded to four Se2- atoms to form distorted edge-sharing TaSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.46–2.69 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ta4+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta4+ atom.