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Title: Materials Data on Nd2HgO4 by Materials Project

Abstract

Nd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.58 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.96 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+more » and two equivalent Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-11691
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nd2HgO4; Hg-Nd-O
OSTI Identifier:
1188283
DOI:
https://doi.org/10.17188/1188283

Citation Formats

The Materials Project. Materials Data on Nd2HgO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188283.
The Materials Project. Materials Data on Nd2HgO4 by Materials Project. United States. doi:https://doi.org/10.17188/1188283
The Materials Project. 2020. "Materials Data on Nd2HgO4 by Materials Project". United States. doi:https://doi.org/10.17188/1188283. https://www.osti.gov/servlets/purl/1188283. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188283,
title = {Materials Data on Nd2HgO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.58 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.96 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Hg2+ atoms.},
doi = {10.17188/1188283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}