Materials Data on La3Ni2B2N3 by Materials Project

Abstract

La3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five N3- atoms to form LaN5 square pyramids that share corners with five equivalent LaN5 square pyramids, edges with four equivalent LaN6 octahedra, and edges with four equivalent LaN5 square pyramids. There are one shorter (2.60 Å) and four longer (2.66 Å) La–N bond lengths. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with four equivalent LaN6 octahedra, edges with four equivalent LaN6 octahedra, and edges with eight equivalent LaN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.54 Å) and four longer (2.66 Å) La–N bond lengths. Ni3+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a single-bond geometry to four equivalent Ni3+ and one N3- atom. The B–N bond length is 1.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five La3+ and one B3- atom to form distorted NLa5B octahedra that share corners with five equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight NLa5B octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to six La3+ atoms to form NLa6 octahedra that share corners with four equivalent NLa6 octahedra and edges with twelve NLa5B octahedra. The corner-sharing octahedral tilt angles are 0°.