Materials Data on Hg2Te2O7 by Materials Project

Abstract

Hg2Te2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first 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 2.17–2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.91 Å. In the fourth 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 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.