Materials Data on TcW2C by Materials Project

Abstract

W2TcC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2TcC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.13 Å. In the second W+3.50+ site, W+3.50+ is bonded to three equivalent Tc3- and three equivalent C4- atoms to form distorted edge-sharing WTc3C3 octahedra. All W–Tc bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the third W+3.50+ site, W+3.50+ is bonded in a 6-coordinate geometry to six Tc3- atoms. There are three shorter (2.73 Å) and three longer (2.88 Å) W–Tc bond lengths. In the fourth W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.12 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 12-coordinate geometry to six W+3.50+ atoms. In the second Tc3- site, Tc3- is bonded in a 3-coordinate geometry to three equivalent W+3.50+ and three equivalent C4- atoms. All Tc–C bond lengths are 2.08 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent W+3.50+ and three equivalent Tc3- atoms to form edge-sharing CTc3W3 octahedra. In the second C4- site, C4- is bonded to six W+3.50+ atoms to form edge-sharing CW6 octahedra.