Materials Data on Ta2Ti2Ni2C by Materials Project

Abstract

Ti2Ta2Ni2C 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 Ni atoms. There are three shorter (2.49 Å) and three longer (2.51 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.66 Å) and two longer (3.03 Å) Ti–Ni bond lengths. Both Ti–C bond lengths are 2.12 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.68 Å) and two longer (3.00 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.77 Å. Both Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Ni atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ti and one Ta atom. 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 35–39°.