U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr3AgHg3F20 by Materials Project
Abstract
Zr3AgHg3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, corners with four equivalent HgF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one HgF7 pentagonal bipyramid. There are a spread of Zr–F bond distances ranging from 2.02–2.15 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent ZrF7 pentagonal bipyramids, and edges with three equivalent HgF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.17–2.79 Å. Hg2+ is bonded to seven F1- atoms to form HgF7 pentagonal bipyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent HgF7 pentagonal bipyramids. There are a spread of Hg–F bond distances ranging from 2.30–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zr4+, one Ag2+, and one Hg2+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207441
- 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; Zr3AgHg3F20; Ag-F-Hg-Zr
- OSTI Identifier:
- 1691397
- DOI:
- https://doi.org/10.17188/1691397
Citation Formats
The Materials Project. Materials Data on Zr3AgHg3F20 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691397.
The Materials Project. Materials Data on Zr3AgHg3F20 by Materials Project. United States. doi:https://doi.org/10.17188/1691397
The Materials Project. 2020.
"Materials Data on Zr3AgHg3F20 by Materials Project". United States. doi:https://doi.org/10.17188/1691397. https://www.osti.gov/servlets/purl/1691397. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691397,
title = {Materials Data on Zr3AgHg3F20 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3AgHg3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, corners with four equivalent HgF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one HgF7 pentagonal bipyramid. There are a spread of Zr–F bond distances ranging from 2.02–2.15 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent ZrF7 pentagonal bipyramids, and edges with three equivalent HgF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.17–2.79 Å. Hg2+ is bonded to seven F1- atoms to form HgF7 pentagonal bipyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent HgF7 pentagonal bipyramids. There are a spread of Hg–F bond distances ranging from 2.30–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zr4+, one Ag2+, and one Hg2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and two equivalent Hg2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Ag2+, and one Hg2+ atom.},
doi = {10.17188/1691397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}