Materials Data on Na8In6Au11 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277588· OSTI ID:1277588

Na8Au11In6 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and two In atoms. There are one shorter (3.27 Å) and one longer (3.53 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, six Au, and six In atoms. The Na–Na bond length is 3.33 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.39 Å. There are a spread of Na–In bond distances ranging from 3.33–3.72 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to nine Au and three In atoms. There are a spread of Na–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Na–In bond distances ranging from 3.38–3.44 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, nine Au, and three In atoms. There are one shorter (3.19 Å) and one longer (3.56 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.25–3.53 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–In bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, nine Au, and five In atoms. There are a spread of Na–Au bond distances ranging from 3.24–3.50 Å. There are a spread of Na–In bond distances ranging from 3.23–3.52 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to five Na, five Au, and two equivalent In atoms. There are a spread of Au–Au bond distances ranging from 2.95–3.02 Å. There are one shorter (2.68 Å) and one longer (2.94 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are two shorter (2.96 Å) and one longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.76 Å) and one longer (2.90 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.90 Å) and two longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.79 Å) and one longer (2.86 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three In atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are one shorter (2.95 Å) and one longer (3.27 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–3.05 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.73–3.06 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the second In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third In site, In is bonded to five Na and seven Au atoms to form distorted corner-sharing InNa5Au7 cuboctahedra. In the fourth In site, In is bonded in a 5-coordinate geometry to five Na and four Au atoms.

• 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: 1277588
• Report Number(s): mp-607853
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-In-Na
Na8In6Au11
crystal structure