Materials Data on Cs3NaLi2(BO3)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277590· OSTI ID:1277590

Cs3NaLi2(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.63 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.40 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Na1+, one Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom.

• 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: 1277590
• Report Number(s): mp-607931
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cs-Li-Na-O
Cs3NaLi2(BO3)2
crystal structure