Materials Data on Li3Nd2(N3O10)3 by Materials Project

Li3Nd2(N3O10)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NdO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 2.04–2.14 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve O atoms to form NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.65 Å. In the second Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.73 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Li atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Li, one Nd, and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Li, one Nd, and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom.