Materials Data on K3(Na13In24)2 by Materials Project

Dataset · Sat Mar 21 04:00:00 EDT 2015

DOI:https://doi.org/10.17188/1283888· OSTI ID:1283888

K3(Na13In24)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to eight Na and twelve In atoms. There are four shorter (4.03 Å) and four longer (4.10 Å) K–Na bond lengths. There are four shorter (3.99 Å) and eight longer (4.21 Å) K–In bond lengths. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to four Na and twelve In atoms. There are one shorter (3.46 Å) and three longer (3.67 Å) Na–Na bond lengths. There are a spread of Na–In bond distances ranging from 3.53–3.79 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to one K, three Na, and ten In atoms. The Na–Na bond length is 3.84 Å. There are a spread of Na–In bond distances ranging from 3.32–3.72 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to two equivalent K, four equivalent Na, and eight equivalent In atoms. All Na–In bond lengths are 3.41 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to two equivalent K and twelve In atoms. There are four shorter (3.30 Å) and eight longer (3.48 Å) Na–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to one K, six Na, and five In atoms. There are a spread of In–In bond distances ranging from 3.11–3.24 Å. In the second In site, In is bonded in a 12-coordinate geometry to one K, six Na, and five In atoms. The In–In bond length is 2.95 Å. In the third In site, In is bonded in a 11-coordinate geometry to five Na and six In atoms. There are one shorter (3.05 Å) and four longer (3.11 Å) In–In 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: 1283888
• Report Number(s): mp-684127
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-K-Na
K3(Na13In24)2
crystal structure