Materials Data on Nb12Al3Ge by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678963· OSTI ID:1678963

Nb12Al3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.91 Å. Both Nb–Ge bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.60 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and four longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.91 Å. In the fifth Nb site, Nb is bonded in a 3-coordinate geometry to ten Nb, three Al, and one Ge atom. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Al bond lengths are 2.91 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent AlNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

• 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: 1678963
• Report Number(s): mp-1220748
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ge-Nb
Nb12Al3Ge
crystal structure