Materials Data on Ca3MnN3 by Materials Project
Ca3MnN3 crystallizes in the orthorhombic Cmcm 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 distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.77 Å. In the second 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 2.40–2.59 Å. Mn3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.78 Å) and one longer (1.80 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–50°. In the second N3- site, N3- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 8°.