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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba7Na5Li3N3 by Materials Project

Na5Li3Ba7N3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and eight Ba atoms. Both Na–Na bond lengths are 3.73 Å. Both Na–Li bond lengths are 3.49 Å. There are a spread of Na–Ba bond distances ranging from 4.01–4.48 Å. In the second Na site, Na is bonded in a distorted q6 geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.96 Å. There are three shorter (4.31 Å) and three longer (4.32 Å) Na–Ba bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent Na atoms. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. In the third Li site, Li is bonded in an octahedral geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 3.69 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to six Na, one Li, and one N atom. The Ba–N bond length is 2.51 Å. In the third Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.71 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Na15Li8N6 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na14LiN6 by Materials Project

Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na11Li5N6 by Materials Project

Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.81 Å) and three longer (4.03 Å) Na–Na bond lengths. There are three shorter (4.38 Å) and three longer (4.42 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and four Ba atoms. Both Na–Li bond lengths are 3.60 Å. There are two shorter (4.07 Å) and two longer (4.25 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to six equivalent Ba atoms to form NaBa6 octahedra that share faces with four equivalent LiBa3Na3 octahedra. All Na–Ba bond lengths are 3.84 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Na and three equivalent Ba atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent LiBa3Na3 octahedra and a faceface with one NaBa6 octahedra. The corner-sharing octahedra tilt angles range from 39–82°. All Li–Ba bond lengths are 3.84 Å. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.60 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Na, two equivalent Li, and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.70 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.72 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗