Materials Data on Li14P2(N2O)3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350812· OSTI ID:1350812

Li14P2O3N6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent PN3O tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one PN3O tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.14 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three O2- atoms to form LiNO3 tetrahedra that share a cornercorner with one PN3O tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one PN3O tetrahedra, and edges with four LiN3O tetrahedra. The Li–N bond length is 1.99 Å. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the third Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent PN3O tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.07 Å. The Li–O bond length is 2.02 Å. P5+ is bonded to three equivalent N3- and one O2- atom to form PN3O tetrahedra that share corners with twelve LiN4 tetrahedra and edges with six LiN4 tetrahedra. All P–N bond lengths are 1.63 Å. The P–O bond length is 1.78 Å. N3- is bonded in a 7-coordinate geometry to six Li1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Li1+ and one P5+ atom to form distorted edge-sharing OLi6P hexagonal pyramids. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

• 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: 1350812
• Report Number(s): mp-1020011
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-N-O-P
Li14P2(N2O)3
crystal structure