Materials Data on LiRe(OF2)2 by Materials Project
LiRe(OF2)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiRe(OF2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ReO2F4 octahedra, and an edgeedge with one ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted ReO2F4 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. Both Re–O bond lengths are 1.71 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Re–F bond length. O2- is bonded in a single-bond geometry to one Re7+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.