DOE OSTI2020
BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first 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 2.33–2.56 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 2.40–2.51 Å. In the third 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 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.