Materials Data on Ca11(FeN5)2 by Materials Project

Abstract

Ca11(FeN5)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 5-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.27–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N+2.80- 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 2.37–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.30–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Fe–N bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Fe–N bond length. There are six inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the second N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the third N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the fourth N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the fifth N+2.80- site, N+2.80- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N+2.80- site, N+2.80- is bonded to five Ca2+ atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids.