Materials Data on Ta3C2 by Materials Project

Abstract

Ta3C2 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ta2C sheets oriented in the (0, 0, 1) direction and two Ta4C3 sheets oriented in the (0, 0, 1) direction. In each Ta2C sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.21 Å. C is bonded to six Ta atoms to form edge-sharing CTa6 octahedra. In each Ta4C3 sheet, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.