Materials Data on TaSe2 by Materials Project

Abstract

TaSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (1, 1, 1) direction. there are seven inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fifth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.77 Å. In the sixth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. In the seventh Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.