Materials Data on TlHg3As2Cl3 by Materials Project
Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Tl–Cl bond distances ranging from 3.03–3.40 Å. As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. The As–As bond length is 2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1278925
- Report Number(s):
- mp-628647
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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