DOE OSTI2020
Nb2Sb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and two Sb atoms. The Nb–Nb bond length is 2.73 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Nb–Sb bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and four Sb atoms. The Nb–Nb bond length is 2.72 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.51 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.89–3.16 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.90 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–3.03 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.76–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.00 Å. In the sixth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.94–2.98 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.81 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.91–2.99 Å. In the eighth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.96–2.99 Å. In the ninth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.78 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–2.98 Å. In the tenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.94–2.97 Å. In the eleventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.69–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.89–3.01 Å. In the twelfth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.87–3.09 Å. In the thirteenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.93–2.98 Å. In the fourteenth Nb site, Nb is bonded in a 3-coordinate geometry to two Nb and three Sb atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Nb–Sb bond lengths. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to seven Nb and three Sb atoms. There are two shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Nb and three Sb atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the fourth Sb site, Sb is bonded in a 12-coordinate geometry to six Nb atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the seventh Sb site, Sb is bonded in a 9-coordinate geometry to seven Nb atoms.