DOE OSTI2020
TiCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (2.83 Å) and three longer (2.89 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (2.83 Å) and three longer (2.89 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. All Ti–Ti bond lengths are 2.89 Å. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. All Ti–Ti bond lengths are 2.89 Å. There are six shorter (2.75 Å) and six longer (2.76 Å) Ti–Co bond lengths. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. The Ti–Ti bond length is 2.89 Å. There are six shorter (2.75 Å) and six longer (2.76 Å) Ti–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. In the third Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.41 Å) Co–Co bond lengths.