DOI: 10.17188/1275569
title: Materials Data on Ba38Na58Li26N by Materials Project

description: Na58Li26Ba38N crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are six 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 a spread of Na–Na bond distances ranging from 3.53–3.68 Å. There are two shorter (4.03 Å) and four longer (4.51 Å) Na–Ba bond lengths. In the second Na site, Na is bonded to six Na and six Ba atoms to form a mixture of face, edge, and corner-sharing NaBa6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.56–3.68 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.30 Å. In the third Na site, Na is bonded to five Na and seven Ba atoms to form a mixture of distorted face, edge, and corner-sharing NaBa7Na5 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.60–3.78 Å. There are a spread of Na–Ba bond distances ranging from 4.21–4.44 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. Both Na–Na bond lengths are 3.68 Å. There are a spread of Na–Ba bond distances ranging from 3.98–4.54 Å. In the fifth Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NaBa7Na5 cuboctahedra, edges with three equivalent NaBa7Na5 cuboctahedra, and faces with three equivalent NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.85 Å. There are three shorter (4.22 Å) and three longer (4.25 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 1-coordinate geometry to five Na, one Li, and five Ba atoms. The Na–Li bond length is 3.27 Å. There are a spread of Na–Ba bond distances ranging from 4.14–4.20 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six Li and one N atom. There are three shorter (2.95 Å) and three longer (3.12 Å) Li–Li bond lengths. The Li–N bond length is 1.88 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Na, four Li, and five Ba atoms. There are one shorter (3.19 Å) and two longer (3.30 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.87–4.08 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to six Li and three equivalent Ba atoms. All Li–Li bond lengths are 3.15 Å. All Li–Ba bond lengths are 4.22 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four Ba atoms. There are two shorter (3.78 Å) and two longer (3.95 Å) Li–Ba bond lengths. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve Na and four Ba atoms. There are one shorter (4.46 Å) and three longer (4.51 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to eight Na, three Li, and five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.39–4.77 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to nine Na, three equivalent Li, and four Ba atoms. The Ba–Ba bond length is 4.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Na, four Li, and five Ba atoms. There are two shorter (4.42 Å) and one longer (4.54 Å) Ba–Ba bond lengths. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve equivalent Na and four equivalent Ba atoms. In the sixth Ba site, Ba is bonded in a 12-coordinate geometry to twelve Na and three equivalent Ba atoms. In the seventh Ba site, Ba is bonded in a 12-coordinate geometry to twelve equivalent Na and four equivalent Ba atoms. N is bonded in a tetrahedral geometry to four equivalent Li atoms.