Materials Data on Ca2NF by Materials Project

Abstract

Ca2NF is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent F1- atoms to form a mixture of corner and edge-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.37 Å) and two longer (2.47 Å) Ca–N bond lengths. There are two shorter (2.47 Å) and one longer (2.83 Å) Ca–F bond lengths. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with two equivalent FCa6 octahedra, corners with four equivalent NCa6 octahedra, edges with four equivalent NCa6 octahedra, and edges with eight equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with two equivalent NCa6 octahedra, corners with four equivalent FCa6 octahedra, edges with four equivalent FCa6 octahedra, and edges with eight equivalent NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.