Materials Data on CaMoN3 by Materials Project

Abstract

CaMoN3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.77 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.94–2.15 Å. In the second Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are three shorter (1.94 Å) and two longer (2.15 Å) Mo–N bond lengths. There are five inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, edges with four equivalent NCa2Mo2 tetrahedra, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent NCa2Mo2 tetrahedra, corners with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to four Ca2+ and one N+2.67- atom. The N–N bond length is 1.23 Å. In the fourth N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent NCa2Mo2 tetrahedra, corners with four equivalent NCa2Mo3 trigonal bipyramids, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the fifth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.