Materials Data on Cs3(Na13In24)2 by Materials Project

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

DOI:https://doi.org/10.17188/1684373· OSTI ID:1684373

Cs3(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. Cs is bonded in a 4-coordinate geometry to eight Na and twelve In atoms. There are four shorter (4.07 Å) and four longer (4.13 Å) Cs–Na bond lengths. There are four shorter (4.06 Å) and eight longer (4.26 Å) Cs–In bond lengths. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to two equivalent Cs and twelve In atoms. There are four shorter (3.33 Å) and eight longer (3.50 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Cs, three Na, and ten In atoms. There are two shorter (3.69 Å) and one longer (3.87 Å) Na–Na bond lengths. There are a spread of Na–In bond distances ranging from 3.36–3.70 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to four Na and twelve In atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–In bond distances ranging from 3.56–3.80 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to two equivalent Cs, four equivalent Na, and eight equivalent In atoms. All Na–In bond lengths are 3.45 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to one Cs, six Na, and five In atoms. There are a spread of In–In bond distances ranging from 2.96–3.19 Å. In the second In site, In is bonded in a 12-coordinate geometry to one Cs, six Na, and five In atoms. There are a spread of In–In bond distances ranging from 3.13–3.23 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 (3.06 Å) and four longer (3.13 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: 1684373
• Report Number(s): mp-1214812
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-In-Na
Cs3(Na13In24)2
crystal structure