Materials Data on Hg3Se3O10 by Materials Project
Hg3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.03 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.86 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+4.67+ atom.
- 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:
- 1266414
- Report Number(s):
- mp-542115
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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