Materials Data on ZrHg3(SeCl3)2 by Materials Project
ZrHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.49 Å) and two longer (2.50 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.36 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.12 Å) and two longer (3.15 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ 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:
- 1275753
- Report Number(s):
- mp-570520
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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