Materials Data on TlCuHCO4 by Materials Project

Abstract

CuTlCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one C4+ atom.