Materials Data on Hg3(ClO)2 by Materials Project
Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five 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:
- 1264500
- Report Number(s):
- mp-540645
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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