Materials Data on Tm2CuO4 by Materials Project

Abstract

Tm2CuO4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.74 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Tm3+ and two equivalent Cu2+ atoms.