Materials Data on CeBN2 by Materials Project

Abstract

CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Ce3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms.