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Title: Materials Data on LaHSe3O10 by Materials Project

Abstract

LaHSe3O8O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LaHSe3O8 sheets oriented in the (0, 0, 1) direction. In each LaHSe3O8 sheet, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the secondmore » O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Se+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-765350
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; LaHSe3O10; H-La-O-Se
OSTI Identifier:
1295924
DOI:
https://doi.org/10.17188/1295924

Citation Formats

The Materials Project. Materials Data on LaHSe3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295924.
The Materials Project. Materials Data on LaHSe3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1295924
The Materials Project. 2020. "Materials Data on LaHSe3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1295924. https://www.osti.gov/servlets/purl/1295924. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1295924,
title = {Materials Data on LaHSe3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {LaHSe3O8O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LaHSe3O8 sheets oriented in the (0, 0, 1) direction. In each LaHSe3O8 sheet, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Se+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom.},
doi = {10.17188/1295924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}