Materials Data on TiCr2 by Materials Project

Abstract

TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are one shorter (2.96 Å) and three longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. The Ti–Ti bond length is 2.96 Å. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.38–2.48 Å. In the third Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra.