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Title: Materials Data on HgB4O7 by Materials Project

Abstract

HgB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.29 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to onemore » Hg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-16585
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; HgB4O7; B-Hg-O
OSTI Identifier:
1192041
DOI:
https://doi.org/10.17188/1192041

Citation Formats

The Materials Project. Materials Data on HgB4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192041.
The Materials Project. Materials Data on HgB4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192041
The Materials Project. 2020. "Materials Data on HgB4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192041. https://www.osti.gov/servlets/purl/1192041. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192041,
title = {Materials Data on HgB4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {HgB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.29 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two B3+ atoms.},
doi = {10.17188/1192041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}