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Title: Materials Data on SrH10Pb2Br6O5 by Materials Project

Abstract

SrPb2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. Both Sr–Br bond lengths are 3.31 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.02–3.51 Å. There are five 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 three inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Sr2+ and two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1198495
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; SrH10Pb2Br6O5; Br-H-O-Pb-Sr
OSTI Identifier:
1685421
DOI:
https://doi.org/10.17188/1685421

Citation Formats

The Materials Project. Materials Data on SrH10Pb2Br6O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685421.
The Materials Project. Materials Data on SrH10Pb2Br6O5 by Materials Project. United States. doi:https://doi.org/10.17188/1685421
The Materials Project. 2020. "Materials Data on SrH10Pb2Br6O5 by Materials Project". United States. doi:https://doi.org/10.17188/1685421. https://www.osti.gov/servlets/purl/1685421. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685421,
title = {Materials Data on SrH10Pb2Br6O5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPb2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. Both Sr–Br bond lengths are 3.31 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.02–3.51 Å. There are five 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Sr2+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1685421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}