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DOE OSTI · 1275175

Materials Data on BaCa4(CuN2)2 by Materials Project

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Abstract

BaCa4(CuN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.51 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. N3- is bonded to one Ba2+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing NBaCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

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36 MATERIALS SCIENCEBa-Ca-Cu-NBaCa4(CuN2)2crystal structure

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2020-04-29. Materials Data on BaCa4(CuN2)2 by Materials Project. https://doi.org/10.17188/1275175

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