Materials Data on Ta2Ti2Co2C by Materials Project

Abstract

Ti2Ta2Co2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Co atoms. All Ti–Co bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (3.00 Å) Ti–Co bond lengths. Both Ti–C bond lengths are 2.13 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.94 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.97 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.19 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.75 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. All Co–Co bond lengths are 2.74 Å. C is bonded to two equivalent Ti and four Ta atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 37–41°.