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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2Cu3(SeO3)6 by Materials Project

Cu3Tl2(SeO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.82 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu2(SeO5)2 by Materials Project

Cu2Tl(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.57 Å. Tl3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Tl–O bond lengths are 2.91 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Se–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.50+ and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+, one Tl3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗