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Title: Materials Data on Y2Hg2O5 by Materials Project

Abstract

Y2Hg2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances rangingmore » from 2.05–2.61 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.59 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids. In the ninth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the tenth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-755511
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; Y2Hg2O5; Hg-O-Y
OSTI Identifier:
1290038
DOI:
10.17188/1290038

Citation Formats

The Materials Project. Materials Data on Y2Hg2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290038.
The Materials Project. Materials Data on Y2Hg2O5 by Materials Project. United States. doi:10.17188/1290038.
The Materials Project. 2020. "Materials Data on Y2Hg2O5 by Materials Project". United States. doi:10.17188/1290038. https://www.osti.gov/servlets/purl/1290038. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290038,
title = {Materials Data on Y2Hg2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Hg2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.61 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.59 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids. In the ninth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the tenth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids.},
doi = {10.17188/1290038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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