DOE OSTI2016
Ba19Li44 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.83–3.10 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to two Li and eight Ba atoms. There are one shorter (3.29 Å) and one longer (3.40 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.99–4.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.12–3.34 Å. There are a spread of Li–Ba bond distances ranging from 3.81–3.99 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to six Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.28 Å. There are a spread of Li–Ba bond distances ranging from 3.83–4.06 Å. In the fifth Li site, Li is bonded to eight Li and four Ba atoms to form a mixture of distorted face and corner-sharing LiBa4Li8 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.20 Å. There are two shorter (3.84 Å) and two longer (4.03 Å) Li–Ba bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.19 Å. There are a spread of Li–Ba bond distances ranging from 3.85–4.10 Å. In the seventh Li site, Li is bonded in a 12-coordinate geometry to six Li and six Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.89–4.17 Å. In the eighth Li site, Li is bonded in a 12-coordinate geometry to five Li and five Ba atoms. There are one shorter (3.05 Å) and one longer (3.25 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.81–4.14 Å. In the ninth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.04–3.32 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.02 Å. In the tenth Li site, Li is bonded to eight Li and four Ba atoms to form a mixture of distorted edge, face, and corner-sharing LiBa4Li8 cuboctahedra. There are one shorter (3.03 Å) and one longer (3.11 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.88–4.08 Å. In the eleventh Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. The Li–Li bond length is 3.29 Å. There are a spread of Li–Ba bond distances ranging from 3.77–3.98 Å. In the twelfth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.79–4.09 Å. There are six inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven Li and five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.14–4.56 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to eleven Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.25–4.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.17–4.39 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten Li and six Ba atoms. Both Ba–Ba bond lengths are 4.19 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Li and six Ba atoms. The Ba–Ba bond length is 4.81 Å. In the sixth Ba site, Ba is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ba atoms.