DOI: 10.17188/1682801
title: Materials Data on Li3Dy(NO3)6 by Materials Project

description: Li3Dy(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.44–2.53 Å. There are six inequivalent N5+ sites. In the first 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 second 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 1.22–1.30 Å. 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 1.25–1.28 Å. In the fourth 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 1.23–1.32 Å. In the fifth 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 sixth 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. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Dy3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.