Materials Data on TiHg6P4Cl7 by Materials Project

Abstract

TiHg6P4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share edges with twelve equivalent HgP2Cl5 pentagonal bipyramids. All Ti–Cl bond lengths are 2.41 Å. Hg+1.50+ is bonded to two P1- and five Cl1- atoms to form distorted HgP2Cl5 pentagonal bipyramids that share corners with eleven equivalent HgP2Cl5 pentagonal bipyramids, corners with two PHg3P tetrahedra, edges with two equivalent TiCl6 octahedra, edges with two equivalent HgP2Cl5 pentagonal bipyramids, and faces with two equivalent HgP2Cl5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.15–3.38 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. The P–P bond length is 2.24 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti2+ and four equivalent Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Hg+1.50+ atoms.