U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hg2Te2O7 by Materials Project
Abstract
Hg2Te2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.47 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.80 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 pentagonal pyramids that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hg–O bond distances ranging from 2.32–2.51 Å. There are three inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There is two shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18321
- 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; Hg2Te2O7; Hg-O-Te
- OSTI Identifier:
- 1193057
- DOI:
- https://doi.org/10.17188/1193057
Citation Formats
The Materials Project. Materials Data on Hg2Te2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193057.
The Materials Project. Materials Data on Hg2Te2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1193057
The Materials Project. 2020.
"Materials Data on Hg2Te2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1193057. https://www.osti.gov/servlets/purl/1193057. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1193057,
title = {Materials Data on Hg2Te2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2Te2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.47 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.80 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 pentagonal pyramids that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hg–O bond distances ranging from 2.32–2.51 Å. There are three inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.95 Å) and four longer (1.98 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te5+ atom.},
doi = {10.17188/1193057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}