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DOE OSTI2020

Materials Data on K2CuO2 by Materials Project

K2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Zn2Cu(SO)2 by Materials Project

K2CuO2(ZnS)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two K2CuO2 sheets oriented in the (0, 0, 1) direction and two ZnS sheets oriented in the (0, 0, 1) direction. In each K2CuO2 sheet, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of edge, corner, and face-sharing OK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZnS sheet, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗