Materials Data on TaTe2 by Materials Project

Abstract

TaTe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.65–2.93 Å. In the third Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.94 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.89 Å) and two longer (2.91 Å) Ta–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.