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LiBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted hexagonal planar geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 4.15 Å. Ba is bonded in a distorted L-shaped geometry to two equivalent Li and two equivalent N atoms. Both Ba–N bond lengths are 2.74 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.
LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.
Li80Ba39N9 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Li and six Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.31 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.17 Å. In the second 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 2.95–3.13 Å. There are a spread of Li–Ba bond distances ranging from 3.74–4.08 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to five Li and one Ba atom. There are a spread of Li–Li bond distances ranging from 2.95–3.28 Å. The Li–Ba bond length is 3.67 Å. In the fourth 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 3.02–3.18 Å. There are a spread of Li–Ba bond distances ranging from 3.89–4.17 Å. In the fifth Li site, Li is bonded in a single-bond geometry to four Li and one N atom. There are one shorter (2.86 Å) and two longer (3.18 Å) Li–Li bond lengths. The Li–N bond length is 1.86 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to four Li and two equivalent Ba atoms. There are two shorter (2.90 Å) and one longer (2.94 Å) Li–Li bond lengths. Both Li–Ba bond lengths are 3.75 Å. In the seventh 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 2.88–3.25 Å. There are a spread of Li–Ba bond distances ranging from 3.70–3.98 Å. In the eighth Li site, Li is bonded in a 10-coordinate geometry to four Li and six Ba atoms. Both Li–Li bond lengths are 3.19 Å. There are a spread of Li–Ba bond distances ranging from 3.91–4.10 Å. In the ninth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Ba atoms. There are one shorter (3.07 Å) and one longer (3.17 Å) Li–Li bond lengths. There are three shorter (3.79 Å) and one longer (3.80 Å) Li–Ba bond lengths. In the tenth Li site, Li is bonded in a 10-coordinate geometry to four Li and six Ba atoms. The Li–Li bond length is 3.19 Å. There are a spread of Li–Ba bond distances ranging from 3.90–4.08 Å. In the eleventh Li site, Li is bonded in a single-bond geometry to four Li and one N atom. The Li–Li bond length is 2.88 Å. The Li–N bond length is 1.86 Å. In the twelfth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Ba atoms. There are one shorter (2.94 Å) and one longer (3.08 Å) Li–Li bond lengths. There are two shorter (3.78 Å) and two longer (3.79 Å) Li–Ba bond lengths. In the thirteenth Li site, Li is bonded to nine Li and three Ba atoms to form distorted LiBa3Li9 cuboctahedra that share corners with three equivalent LiBa3Li9 cuboctahedra, a faceface with one LiLi12 cuboctahedra, and a faceface with one NBa6 octahedra. The Li–Li bond length is 2.87 Å. There are one shorter (3.66 Å) and two longer (4.00 Å) Li–Ba bond lengths. In the fourteenth Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are nine inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to eight Li and one N atom. The Ba–N bond length is 2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to eight Li, one Ba, and one N atom. The Ba–Ba bond length is 4.16 Å. The Ba–N bond length is 2.78 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to seven Li and one N atom. The Ba–N bond length is 3.51 Å. In the fourth Ba site, Ba is bonded in a single-bond geometry to four Li, two equivalent Ba, and one N atom. Both Ba–Ba bond lengths are 4.25 Å. The Ba–N bond length is 2.75 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to nine Li and six Ba atoms. There are one shorter (4.68 Å) and two longer (4.80 Å) Ba–Ba bond lengths. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to seven Li and two equivalent Ba atoms. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.83 Å) and two longer (2.87 Å) Ba–N bond lengths. In the eighth Ba site, Ba is bonded in a single-bond geometry to eight Li and one N atom. The Ba–N bond length is 2.85 Å. In the ninth Ba site, Ba is bonded in an octahedral geometry to six N atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ba–N bond lengths. There are eight inequivalent N sites. In the first N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and five Ba atoms. Both N–Li bond lengths are 1.86 Å. There are two shorter (2.87 Å) and two longer (3.51 Å) N–Ba bond lengths. In the second N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and three Ba atoms. In the third N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and five Ba atoms. Both N–Li bond lengths are 1.86 Å. There are two shorter (2.87 Å) and two longer (3.51 Å) N–Ba bond lengths. In the fourth N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and five Ba atoms. There are two shorter (2.87 Å) and two longer (3.51 Å) N–Ba bond lengths. In the fifth N site, N is bonded in an octahedral geometry to six Ba atoms. In the sixth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share faces with four equivalent LiBa3Li9 cuboctahedra. In the seventh N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and five Ba atoms. Both N–Li bond lengths are 1.86 Å. There are two shorter (2.87 Å) and two longer (3.51 Å) N–Ba bond lengths. In the eighth N site, N is bonded in a distorted bent 150 degrees geometry to two equivalent Li and five Ba atoms. Both N–Li bond lengths are 1.86 Å. The N–Ba bond length is 2.95 Å.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations