Materials Data on TaSe3 by Materials Project

Abstract

TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture of distorted corner and edge-sharing SeTa4 tetrahedra.