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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2HgCl4 by Materials Project

K2HgCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.12–3.24 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.13–3.48 Å. Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.71 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form distorted corner-sharing ClK4Hg trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HgCl4 by Materials Project

K2HgCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent HgCl6 octahedra, corners with six KCl7 pentagonal bipyramids, edges with four equivalent HgCl6 octahedra, edges with three KCl7 pentagonal bipyramids, and faces with two equivalent KCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Cl bond distances ranging from 3.18–3.32 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent HgCl6 octahedra, corners with six KCl7 pentagonal bipyramids, edges with four equivalent HgCl6 octahedra, edges with three KCl7 pentagonal bipyramids, and faces with two equivalent KCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Cl bond distances ranging from 3.17–3.31 Å. Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four KCl7 pentagonal bipyramids, edges with two equivalent HgCl6 octahedra, and edges with eight KCl7 pentagonal bipyramids. There are two shorter (2.48 Å) and four longer (2.97 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form ClK3Hg2 trigonal bipyramids that share corners with twelve ClK3Hg2 trigonal bipyramids and edges with eight ClK4Hg trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ClK4Hg trigonal bipyramids.

36 MATERIALS SCIENCE↗