Materials Data on Ca2MnN3 by Materials Project

Abstract

Ca2MnN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.33- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to seven N+2.33- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one MnN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent MnN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.39–2.77 Å. Mn3+ is bonded to four N+2.33- atoms to form MnN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent MnN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.77 Å) Mn–N bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the second N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ca2+ and one Mn3+ atom. In the third N+2.33- site, N+2.33- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 13°.