Materials Data on Rb2HgPSe5 by Materials Project

Abstract

Rb2HgPSe5 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.92 Å. Hg2+ is bonded to four Se+1.80- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and corners with two equivalent PSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.77 Å. P5+ is bonded to four Se+1.80- atoms to form PSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.20–2.27 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to three Rb1+, one Hg2+, and one P5+ atom. In the second Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to four Rb1+, one Hg2+, and one P5+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom.