Materials Data on Ce3Ni2B2N3 by Materials Project

Abstract

Ce3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to five N3- atoms to form CeN5 square pyramids that share corners with five equivalent CeN5 square pyramids, edges with four equivalent CeN6 octahedra, and edges with four equivalent CeN5 square pyramids. There are four shorter (2.53 Å) and one longer (2.57 Å) Ce–N bond lengths. In the second Ce+3.67+ site, Ce+3.67+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CeN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.41 Å) and four longer (2.53 Å) Ce–N bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCe5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.14 Å. B3- is bonded in a single-bond geometry to four equivalent Ni2+ and one N3- atom. The B–N bond length is 1.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ce+3.67+ and one B3- atom to form distorted NCe5B octahedra that share corners with five equivalent NCe5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight NCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second N3- site, N3- is bonded to six Ce+3.67+ atoms to form NCe6 octahedra that share corners with four equivalent NCe6 octahedra and edges with twelve NCe5B octahedra. The corner-sharing octahedral tilt angles are 0°.