DOI: 10.17188/1274901
title: Materials Data on Ba19Na29Li13 by Materials Project

description: Na29Li13Ba19 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 to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with two equivalent LiBa4Li8 cuboctahedra, corners with four NaBa6Na6 cuboctahedra, edges with four NaBa7Na5 cuboctahedra, and faces with ten 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 4.21–4.31 Å. In the second Na site, Na is bonded to six Na and six Ba atoms to form distorted NaBa6Na6 cuboctahedra that share corners with two equivalent NaBa7Na5 cuboctahedra, corners with four equivalent LiBa4Li8 cuboctahedra, edges with two equivalent LiBa3Li9 cuboctahedra, and faces with fourteen NaBa6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.54–3.68 Å. There are two shorter (4.02 Å) and four longer (4.48 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to five Na and seven Ba atoms to form NaBa7Na5 cuboctahedra that share a cornercorner with one LiBa3Li9 cuboctahedra, corners with seven NaBa6Na6 cuboctahedra, edges with five NaBa7Na5 cuboctahedra, a faceface with one LiBa4Li8 cuboctahedra, and faces with eleven NaBa6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.61–3.78 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.40 Å. In the fourth Na site, Na is bonded in a 1-coordinate geometry to six Na, one Li, and five Ba atoms. There are two shorter (3.66 Å) and one longer (3.85 Å) Na–Na bond lengths. The Na–Li bond length is 3.28 Å. There are a spread of Na–Ba bond distances ranging from 4.14–4.21 Å. In the fifth Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with three equivalent LiBa4Li8 cuboctahedra, corners with six equivalent NaBa7Na5 cuboctahedra, edges with three equivalent NaBa7Na5 cuboctahedra, a faceface with one LiBa3Li9 cuboctahedra, and faces with nine NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.81 Å. There are three shorter (4.21 Å) and three longer (4.24 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are a spread of Na–Ba bond distances ranging from 3.98–4.50 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Ba atoms to form distorted LiBa3Li9 cuboctahedra that share corners with three equivalent NaBa7Na5 cuboctahedra, corners with three equivalent LiBa4Li8 cuboctahedra, edges with three equivalent NaBa6Na6 cuboctahedra, a faceface with one NaBa6Na6 cuboctahedra, and faces with six LiBa3Li9 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.13–3.25 Å. All Li–Ba bond lengths are 3.91 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to one Na, four Li, and five Ba atoms. There are one shorter (2.97 Å) and two longer (3.29 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.89–4.11 Å. In the third Li site, Li is bonded to eight Li and four Ba atoms to form distorted LiBa4Li8 cuboctahedra that share corners with two equivalent LiBa3Li9 cuboctahedra, corners with ten NaBa6Na6 cuboctahedra, faces with two equivalent NaBa7Na5 cuboctahedra, and faces with six LiBa3Li9 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.83 Å) and two longer (4.03 Å) Li–Ba bond lengths. In the fourth Li site, Li is bonded in a distorted q6 geometry to twelve Li atoms. All Li–Li bond lengths are 3.05 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to eight Na, four Li, and five Ba atoms. There are two shorter (4.41 Å) and three longer (4.48 Å) Ba–Ba bond lengths. In the second 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 (4.52 Å) Ba–Ba bond lengths. In the third Ba site, Ba is bonded in a 1-coordinate geometry to eight Na, three Li, and five Ba atoms. There are one shorter (4.39 Å) and one longer (4.78 Å) Ba–Ba bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve equivalent Na and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.48 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve Na and three equivalent Ba atoms. In the sixth Ba site, Ba is bonded in a 12-coordinate geometry to nine Na, three equivalent Li, and four Ba atoms. In the seventh Ba site, Ba is bonded in a 12-coordinate geometry to twelve equivalent Na and four equivalent Ba atoms.