DOE OSTI2020
NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Co bond lengths are 2.80 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Co–Co bond lengths.