Materials Data on Hg3AsSe4I by Materials Project
Hg3AsSe4I crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4I sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three Se2- and one I1- atom. There are one shorter (2.63 Å) and two longer (2.71 Å) Hg–Se bond lengths. The Hg–I bond length is 3.22 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. I1- is bonded in a 6-coordinate geometry to three equivalent Hg2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1275464
- Report Number(s):
- mp-570084
- Country of Publication:
- United States
- Language:
- English
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