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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgSeO3 ribbons oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.74 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form distorted corner-sharing HgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Hg–O bond distances ranging from 2.11–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeNO3 by Materials Project

(HgSeO3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules and two HgSeO3 ribbons oriented in the (0, 1, 0) direction. In each HgSeO3 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.93 Å. Se1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Se1- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Se1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se1- atom.

36 MATERIALS SCIENCE↗