DOI: 10.17188/1694961
title: Materials Data on CuHg3As2Cl3 by Materials Project

description: CuHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.18–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (3.02 Å) Cu–Cl bond lengths. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with three HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.13–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra and corners with two equivalent AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–91°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.32 Å) and two longer (3.42 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are two shorter (2.81 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Cl1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.51 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are one shorter (2.96 Å) and one longer (3.10 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 26–91°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, a cornercorner with one ClCu2Hg4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The As–As bond length is 2.45 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClCu2Hg4 octahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.43 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClCu2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Cu1+ and three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form ClCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms.