Materials Data on Ti2Nb2Ni2C by Materials Project

Abstract

Ti2Nb2Ni2C 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 a spread of Ti–Ni bond distances ranging from 2.46–2.51 Å. 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 (2.74 Å) and two longer (3.03 Å) Ti–Ni bond lengths. Both Ti–C bond lengths are 2.13 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (3.05 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (3.06 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.18 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (2.98 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Nb, and three equivalent Ni atoms. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Nb, and three equivalent Ni atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ni–Ni bond lengths. C is bonded to two equivalent Ti and four Nb atoms to form corner-sharing CTi2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 34–39°.