Materials Data on Nd2B5 by Materials Project

Abstract

Nd2B5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Nd–B bond distances ranging from 2.68–2.98 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Nd–B bond distances ranging from 2.70–3.23 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Nd and three B atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to six Nd and two B atoms. The B–B bond length is 1.62 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms.