Materials Data on LiTcH6O7 by Materials Project

Abstract

Li(H2O)3TcO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two TcO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each TcO4 cluster, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) Tc–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.