Materials Data on Nb2Hg3S(O2F5)2 by Materials Project
Nb2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Nb–O bond length is 2.10 Å. There are a spread of Nb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.15 Å. Both Hg–F bond lengths are 3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and four F1- atoms. The Hg–O bond length is 2.36 Å. There are a spread of Hg–F bond distances ranging from 2.87–3.08 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom.