Materials Data on Ce4B2N5 by Materials Project

Abstract

Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.