Materials Data on SrCuH4(CO2)4 by Materials Project

Abstract

CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two SrCuH2(CO2)4 ribbons oriented in the (1, 0, 0) direction. In each SrCuH2(CO2)4 ribbon, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. Cu2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.94 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cu2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one C2+ atom.