Materials Data on BaCa2(CoN2)2 by Materials Project

Abstract

BaCa2(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.13 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.48 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 (1.64 Å) and one longer (1.65 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. Both Co–N bond lengths are 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the second N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Co3+ atom. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to one Ba2+, two Ca2+, and one Co3+ atom.