Materials Data on Hg3SeO6 by Materials Project

Abstract

Hg3SeO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.87 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.62 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.89 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.60 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.63 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.87 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.92 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the third Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.91 Å) Se–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded to four Hg2+ atoms to form distorted corner-sharing OHg4 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Se6+ atoms. In the twelfth O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Hg2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Hg2+ and one O2- atom. The O–O bond length is 1.42 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two O2- atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom.