Materials Data on Ca11(MnN5)2 by Materials Project

Abstract

Ca11(MnN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.94 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.70 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Ca–N bond lengths are 2.30 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.73 Å) and one longer (1.80 Å) Mn–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the fifth N3- site, N3- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N3- site, N3- is bonded to five Ca2+ atoms to form a mixture of edge and corner-sharing NCa5 trigonal bipyramids.