Materials Data on Ba12Na15Li8N6 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1273971· OSTI ID:1273971

Na15Li8Ba12N6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to five Na and five Ba atoms. There are a spread of Na–Na bond distances ranging from 3.60–3.84 Å. There are a spread of Na–Ba bond distances ranging from 4.24–4.41 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.87 Å. There are a spread of Na–Ba bond distances ranging from 4.16–4.45 Å. In the third Na site, Na is bonded in a distorted q6 geometry to six Na and three equivalent Ba atoms. All Na–Ba bond lengths are 4.32 Å. In the fourth Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Na–Ba bond lengths are 4.33 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.10 Å. In the second Li site, Li is bonded in a bent 150 degrees geometry to two equivalent N atoms. Both Li–N bond lengths are 2.04 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in an L-shaped geometry to five Na and two equivalent N atoms. Both Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.50 Å. N is bonded to three Li and three Ba atoms to form distorted NBa3Li3 octahedra that share a cornercorner with one NaBa6Na6 cuboctahedra, corners with two equivalent NBa3Li3 octahedra, and edges with two equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 41°.

• 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: 1273971
• Report Number(s): mp-567643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Li-N-Na
Ba12Na15Li8N6
crystal structure