Materials Data on HgPSe3 by Materials Project
HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.