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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgP2Se by Materials Project

HgP2Se crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hg2+ is bonded in a body-centered cubic geometry to four equivalent P and four equivalent Se2- atoms. All Hg–P bond lengths are 2.91 Å. All Hg–Se bond lengths are 2.91 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Se2- atoms to form corner-sharing PSe4 tetrahedra. All P–Se bond lengths are 2.91 Å. In the second P site, P is bonded in a 4-coordinate geometry to four equivalent Hg2+ atoms. Se2- is bonded in a distorted body-centered cubic geometry to four equivalent Hg2+ and four equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗