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DOE OSTI2020

Materials Data on TlCuO2 by Materials Project

CuTlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Cu1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuO2 by Materials Project

CuTlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Cu1+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OTl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuO2 by Materials Project

CuTlO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuTlO2 sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.86 Å. Tl3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Tl–O bond lengths are 2.65 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗