Materials Data on Nd5(BO3)4 by Materials Project

Abstract

Nd5(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.67 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.40+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.40+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom.