Materials Data on Ca2MnN2 by Materials Project
Ca2MnN2 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 edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.70 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 2.36–2.54 Å. Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.80–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–35°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–35°.