Materials Data on Li15Cr2N9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1263219· OSTI ID:1263219

Li15Cr2N9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four CrN4 tetrahedra, corners with six LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.35 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two LiN4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Li–N bond lengths. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two CrN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.14–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.25 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two LiN4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.29 Å) Li–N bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.15 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with twelve LiN4 tetrahedra, edges with two CrN4 tetrahedra, and edges with three LiN4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.13 Å) Li–N bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two CrN4 tetrahedra, corners with eight LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with nine LiN4 tetrahedra and edges with five LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.75–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with nine LiN4 tetrahedra and edges with six LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.80 Å. There are nine 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 7-coordinate geometry to six 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 distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr6+ atom. In the ninth N3- site, N3- is bonded in a 8-coordinate 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: 1263219
• Report Number(s): mp-530262
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-N
Li15Cr2N9
crystal structure