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DOE OSTI2020

Materials Data on Li2Nd(NO3)5 by Materials Project

Li2Nd(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.69 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.67 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.75 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗