Materials Data on Hg3(SeI)2 by Materials Project
Hg3Se2I2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Se2- and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–Se bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.22–3.88 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and four I1- atoms to form a mixture of distorted corner and edge-sharing HgSe2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.40–3.69 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two I1- atoms. Both Hg–Se bond lengths are 2.60 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Hg–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to ten 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:
- 1276237
- Report Number(s):
- mp-571404
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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