DOI: 10.17188/1190930
title: Materials Data on Li7NbN4 by Materials Project

description: Li7NbN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent NbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.19 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.24 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.26 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Nb–N bond length. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. All N–Li bond lengths are 2.11 Å. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are one shorter (2.15 Å) and three longer (2.24 Å) N–Li bond lengths. The N–Nb bond length is 1.97 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Nb bond length is 1.99 Å. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. In the sixth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the seventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the eighth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the ninth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Nb bond length is 1.99 Å. In the tenth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the eleventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. The N–Nb bond length is 1.99 Å.