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Title: Materials Data on Na2HgS2O7 by Materials Project

Abstract

Na2HgS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom. In the second O2- site, O2-more » is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Hg2+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201446
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; Na2HgS2O7; Hg-Na-O-S
OSTI Identifier:
1654120
DOI:
https://doi.org/10.17188/1654120

Citation Formats

The Materials Project. Materials Data on Na2HgS2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654120.
The Materials Project. Materials Data on Na2HgS2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1654120
The Materials Project. 2020. "Materials Data on Na2HgS2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1654120. https://www.osti.gov/servlets/purl/1654120. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654120,
title = {Materials Data on Na2HgS2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2HgS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Hg2+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom.},
doi = {10.17188/1654120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}