Materials Data on Li9CrN5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282883· OSTI ID:1282883

Li9CrN5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.20 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282883
• Report Number(s): mp-675918
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-N
Li9CrN5
crystal structure