Materials Data on Ca3(CoN2)2 by Materials Project

Ca3(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.45 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.54 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom.