Materials Data on NbAlNi by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1710633· OSTI ID:1710633

NiAlNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Ni, and seven Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.18 Å. There are three shorter (2.78 Å) and two longer (2.97 Å) Nb–Ni bond lengths. There are a spread of Nb–Al bond distances ranging from 2.90–2.97 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, seven Ni, and five Al atoms. The Nb–Nb bond length is 2.86 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.97 Å. There are a spread of Nb–Al bond distances ranging from 2.84–2.94 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, seven Ni, and five Al atoms. There are one shorter (2.96 Å) and two longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.82–2.97 Å. There are a spread of Nb–Al bond distances ranging from 2.84–2.94 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Ni, and seven Al atoms. There are three shorter (2.78 Å) and two longer (2.97 Å) Nb–Ni bond lengths. There are a spread of Nb–Al bond distances ranging from 2.90–2.97 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Al atoms to form distorted NiNb6Al6 cuboctahedra that share corners with fourteen NiNb6Al6 cuboctahedra, edges with six NiNb6Al6 cuboctahedra, and faces with four equivalent NiNb6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to six Nb, four Ni, and two equivalent Al atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with eight NiNb6Al6 cuboctahedra, edges with two equivalent NiNb6Al2Ni4 cuboctahedra, and faces with ten NiNb6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.62 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb, four equivalent Ni, and two equivalent Al atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with six NiNb6Al6 cuboctahedra, edges with six NiNb6Al6 cuboctahedra, and faces with eight equivalent NiNb6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Nb, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Nb, two equivalent Ni, and four Al atoms. There are one shorter (2.43 Å) and one longer (2.59 Å) Al–Al bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1710633
• Report Number(s): mp-1220500
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Nb-Ni
NbAlNi
crystal structure