Materials Data on NbAlFe by Materials Project
FeAlNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Fe, and seven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.00–3.20 Å. There are a spread of Nb–Fe bond distances ranging from 2.83–2.96 Å. There are a spread of Nb–Al bond distances ranging from 2.88–2.96 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. There are one shorter (3.00 Å) and two longer (3.05 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Fe, and seven Al atoms. There are a spread of Nb–Fe bond distances ranging from 2.83–2.96 Å. There are a spread of Nb–Al bond distances ranging from 2.88–2.96 Å. In the fifth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Al atoms to form distorted FeNb6Al6 cuboctahedra that share corners with fourteen FeNb6Al6 cuboctahedra, edges with six FeNb6Al6 cuboctahedra, and faces with four equivalent FeNb6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.42–2.52 Å. In the second Fe site, Fe is bonded to six Nb, four Fe, and two equivalent Al atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with eight FeNb6Al6 cuboctahedra, edges with two equivalent FeNb6Al2Fe4 cuboctahedra, and faces with ten FeNb6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.59 Å. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded to six Nb, four equivalent Fe, and two equivalent Al atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with six FeNb6Al6 cuboctahedra, edges with six FeNb6Al6 cuboctahedra, and faces with eight equivalent FeNb6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Nb, four Fe, and two equivalent Al atoms. Both Al–Al bond lengths are 2.60 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Nb, two equivalent Fe, and four Al atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) Al–Al bond lengths.