Materials Data on NbHg2F6 by Materials Project

Abstract

NbHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.93 Å) and four longer (1.94 Å) Nb–F bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.84 Å) and two longer (2.92 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. The F–Nb bond length is 1.94 Å. Both F–Hg bond lengths are 2.87 Å.