Materials Data on CaMoN3 by Materials Project

Abstract

CaMoN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.66 Å. Mo6+ is bonded to five N+2.67- atoms to form distorted MoN5 trigonal bipyramids that share a cornercorner with one NCa2MoN tetrahedra, corners with two equivalent MoN5 trigonal bipyramids, and edges with two equivalent MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.79–2.09 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent Mo6+ atoms to form distorted NCaMo3 tetrahedra that share corners with seven NCaMo3 tetrahedra, corners with four equivalent NCa3Mo trigonal pyramids, edges with two equivalent NCaMo3 tetrahedra, and an edgeedge with one NCa3Mo trigonal pyramid. In the second N+2.67- site, N+2.67- is bonded to three equivalent Ca2+ and one Mo6+ atom to form distorted NCa3Mo trigonal pyramids that share corners with nine NCaMo3 tetrahedra, corners with two equivalent NCa3Mo trigonal pyramids, edges with two NCaMo3 tetrahedra, and edges with two equivalent NCa3Mo trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+, one Mo6+, and one N+2.67- atom to form NCa2MoN tetrahedra that share corners with seven NCaMo3 tetrahedra, a cornercorner with one MoN5 trigonal bipyramid, corners with five equivalent NCa3Mo trigonal pyramids, and an edgeedge with one NCa3Mo trigonal pyramid. The N–N bond length is 1.36 Å.