Materials Data on HgTe2(OF5)2 by Materials Project

Abstract

HgTe2(OF5)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HgTe2(OF5)2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.06 Å) and two longer (2.81 Å) Hg–O bond lengths. Both Hg–F bond lengths are 2.98 Å. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Te6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.