Materials Data on Ce2MnN3F by Materials Project

Abstract

Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ and one Mn2+ atom.