Materials Data on Nb12IrAu3 by Materials Project
Abstract
Nb12IrAu3 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 two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220758
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nb12IrAu3; Au-Ir-Nb
- OSTI Identifier:
- 1678652
- DOI:
- https://doi.org/10.17188/1678652
Citation Formats
The Materials Project. Materials Data on Nb12IrAu3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1678652.
The Materials Project. Materials Data on Nb12IrAu3 by Materials Project. United States. doi:https://doi.org/10.17188/1678652
The Materials Project. 2020.
"Materials Data on Nb12IrAu3 by Materials Project". United States. doi:https://doi.org/10.17188/1678652. https://www.osti.gov/servlets/purl/1678652. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678652,
title = {Materials Data on Nb12IrAu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb12IrAu3 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 two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths are 2.93 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Ir, and three Au atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Nb–Nb bond lengths. The Nb–Ir bond length is 2.90 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Nb–Au bond lengths. Ir is bonded to twelve Nb atoms to form IrNb12 cuboctahedra that share edges with two equivalent AuNb12 cuboctahedra, edges with four equivalent IrNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra, faces with four equivalent IrNb12 cuboctahedra, and faces with four equivalent AuNb12 cuboctahedra. In the second Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with two equivalent IrNb12 cuboctahedra, edges with four equivalent AuNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra.},
doi = {10.17188/1678652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}