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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl(CuO)2 by Materials Project

Tl(CuO)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Tl1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.48 Å. O2- is bonded in a 4-coordinate geometry to three Cu+1.50+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on Tl2CuO4 by Materials Project

CuTl2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and four equivalent Tl3+ atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent OTl4Cu2 octahedra, corners with twelve equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, edges with two equivalent OTl4 tetrahedra, and faces with four equivalent OTl4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with twelve equivalent OTl4Cu2 octahedra, corners with four equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, and edges with four equivalent OTl4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuO3 by Materials Project

CuTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.92 Å. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Tl–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu3+ and four equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗