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Materials Data on HgAsC4Se3N by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1654576· OSTI ID:1654576
HgC4AsNSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgC4AsNSe3 ribbons oriented in the (1, 0, 0) direction. Hg2+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–3.15 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.49 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.85 Å. As3- is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.76 Å. N3- is bonded in a 3-coordinate geometry to three C+2.50+ and one Se2- atom. The N–Se bond length is 3.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one As3- atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Hg2+, one C+2.50+, one As3-, and one N3- atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Hg2+ and one As3- atom.
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:
1654576
Report Number(s):
mp-1204453
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
As-C-Hg-N-Se
HgAsC4Se3N
crystal structure