Materials Data on Sr2CuC(NO)2 by Materials Project

Abstract

Sr2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All Sr–N bond lengths are 2.93 Å. All Sr–O bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one C4+ atom. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.