Materials Data on SnHg6(P2Cl3)2 by Materials Project

Abstract

Hg6Sn(P2Cl3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.85–3.33 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.93–3.35 Å. Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.64 Å) and three longer (3.20 Å) Sn–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.20 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the third P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom.