Materials Data on Cs2LiNd(BO3)2 by Materials Project

Abstract

Cs2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.89 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Nd3+ is bonded to eight O2- atoms to form distorted corner-sharing NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.86 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom.