DOI: 10.17188/1728161
title: Materials Data on Ba38Na58Li26H by Materials Project

description: Na58Li26Ba38H 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 four shorter (3.55 Å) and two longer (3.70 Å) Na–Na bond lengths. There are two shorter (4.02 Å) and four longer (4.49 Å) Na–Ba bond lengths. In the second Na site, Na is bonded to five Na and seven Ba atoms to form distorted NaBa7Na5 cuboctahedra that share a cornercorner with one LiBa3Li9 cuboctahedra, corners with six NaBa7Na5 cuboctahedra, edges with five NaBa6Na6 cuboctahedra, a faceface with one LiBa4Li8 cuboctahedra, and faces with nine NaBa7Na5 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.59–3.79 Å. There are a spread of Na–Ba bond distances ranging from 4.23–4.42 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to six Na, one Li, and five Ba atoms. There are a spread of Na–Na bond distances ranging from 3.67–3.84 Å. The Na–Li bond length is 3.30 Å. There are a spread of Na–Ba bond distances ranging from 4.16–4.23 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. The Na–Na bond length is 3.58 Å. There are a spread of Na–Ba bond distances ranging from 4.00–4.51 Å. In the fifth 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 NaBa7Na5 cuboctahedra, edges with four NaBa6Na6 cuboctahedra, and faces with nine NaBa7Na5 cuboctahedra. There are two shorter (3.56 Å) and one longer (3.69 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.24–4.31 Å. In the sixth Na site, Na is bonded to six Na and six Ba atoms to form distorted 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 three equivalent NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.87 Å. There are three shorter (4.20 Å) and three longer (4.25 Å) Na–Ba bond lengths. There are four inequivalent Li sites. In the first 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 six NaBa6Na6 cuboctahedra, an edgeedge with one HLi4 tetrahedra, faces with two equivalent NaBa7Na5 cuboctahedra, and faces with six LiBa4Li8 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.09–3.28 Å. There are two shorter (3.85 Å) and two longer (4.05 Å) Li–Ba bond lengths. 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 (2.99 Å) and one longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.95–4.08 Å. In the third 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, a faceface with one NaBa6Na6 cuboctahedra, faces with six LiBa4Li8 cuboctahedra, and a faceface with one HLi4 tetrahedra. All Li–Li bond lengths are 3.16 Å. All Li–Ba bond lengths are 3.93 Å. In the fourth Li site, Li is bonded in a single-bond geometry to nine Li and one H atom. The Li–H bond length is 1.86 Å. There are seven inequivalent Ba sites. In the first 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 4.50 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Na and four Ba atoms. There are one shorter (4.45 Å) and three longer (4.54 Å) Ba–Ba bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to nine Na, three equivalent Li, and four Ba atoms. All Ba–Ba bond lengths are 4.41 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve equivalent Na and four equivalent Ba atoms. In the fifth Ba site, Ba is bonded in a 2-coordinate geometry to eight Na, four Li, and five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.42–4.50 Å. 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 1-coordinate geometry to eight Na, three Li, and five Ba atoms. The Ba–Ba bond length is 4.80 Å. H is bonded to four equivalent Li atoms to form HLi4 tetrahedra that share edges with six equivalent LiBa4Li8 cuboctahedra and faces with four equivalent LiBa3Li9 cuboctahedra.