DOE OSTI2020
Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.