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Title: Materials Data on As2HPbF13 by Materials Project

Abstract

PbAs2HF13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.99 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.81 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+more » atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758957
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; As2HPbF13; As-F-H-Pb
OSTI Identifier:
1291315
DOI:
10.17188/1291315

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As2HPbF13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291315.
Persson, Kristin, & Project, Materials. Materials Data on As2HPbF13 by Materials Project. United States. doi:10.17188/1291315.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As2HPbF13 by Materials Project". United States. doi:10.17188/1291315. https://www.osti.gov/servlets/purl/1291315. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291315,
title = {Materials Data on As2HPbF13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PbAs2HF13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.99 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.81 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1291315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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