Materials Data on Ca2MoN3 by Materials Project

Abstract

Ca2MoN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.65 Å. Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.85–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form distorted edge-sharing NCa4Mo2 octahedra. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form edge-sharing NCa4Mo2 octahedra. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom.