DOI: 10.17188/1672955
title: Materials Data on Hg8Bi3As4Cl13 by Materials Project

description: Hg8Bi3As4Cl13 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are nine inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and four Cl1- atoms to form distorted HgAs2Cl4 pentagonal pyramids that share a cornercorner with one HgAs2Cl4 octahedra and corners with four BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are one shorter (2.56 Å) and one longer (2.58 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.18–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two equivalent As3- and two equivalent Cl1- atoms. Both Hg–As bond lengths are 2.54 Å. Both Hg–Cl bond lengths are 3.49 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Hg–As bond lengths. There are one shorter (3.40 Å) and one longer (3.42 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two As3- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with two equivalent BiCl6 octahedra, a cornercorner with one HgAs2Cl4 pentagonal pyramid, and an edgeedge with one BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 2.98–3.42 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.61 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.32–3.51 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two As3- and three Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.47 Å. In the ninth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent HgAs2Cl4 pentagonal pyramids, an edgeedge with one HgAs2Cl4 octahedra, and an edgeedge with one BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.61–2.99 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent HgAs2Cl4 octahedra, corners with two equivalent HgAs2Cl4 pentagonal pyramids, and an edgeedge with one BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Bi–Cl bond distances ranging from 2.60–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.31 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Hg2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg2+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Hg2+ and two equivalent Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Hg2+ and two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Hg2+ and two Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one Bi3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Hg2+ and two Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Hg2+ and two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom.