Materials Data on ZnHgAsHO5 by Materials Project
Abstract
HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24216
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ZnHgAsHO5; As-H-Hg-O-Zn
- OSTI Identifier:
- 1199982
- DOI:
- https://doi.org/10.17188/1199982
Citation Formats
The Materials Project. Materials Data on ZnHgAsHO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199982.
The Materials Project. Materials Data on ZnHgAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199982
The Materials Project. 2020.
"Materials Data on ZnHgAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199982. https://www.osti.gov/servlets/purl/1199982. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199982,
title = {Materials Data on ZnHgAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Zn2+, and one As5+ atom.},
doi = {10.17188/1199982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}