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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Cu(IO)2 by Materials Project

Sr2Cu(OI)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2Cu(OI)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sr–O bond lengths are 2.64 Å. All Sr–I bond lengths are 3.37 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–I bond lengths are 3.44 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(IO2)2 by Materials Project

Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.

36 MATERIALS SCIENCE↗