Materials Data on Ca2CuN2 by Materials Project

Abstract

Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.