skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HoHSO5 by Materials Project

Abstract

HoHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.74 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a distorted single-bond geometry to two Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Ho3+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1201273
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; HoHSO5; H-Ho-O-S
OSTI Identifier:
1666885
DOI:
https://doi.org/10.17188/1666885

Citation Formats

The Materials Project. Materials Data on HoHSO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666885.
The Materials Project. Materials Data on HoHSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1666885
The Materials Project. 2020. "Materials Data on HoHSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1666885. https://www.osti.gov/servlets/purl/1666885. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1666885,
title = {Materials Data on HoHSO5 by Materials Project},
author = {The Materials Project},
abstractNote = {HoHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.74 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Ho3+ and one H1+ atom.},
doi = {10.17188/1666885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}