Materials Data on Hg2TeBr3 by Materials Project
Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- 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:
- 1272846
- Report Number(s):
- mp-570125
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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