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Title: Materials Data on PrB2HF10 by Materials Project

Abstract

PrB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.27–2.60 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.46 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry tomore » one Pr3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-861500
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; PrB2HF10; B-F-H-Pr
OSTI Identifier:
1309195
DOI:
10.17188/1309195

Citation Formats

The Materials Project. Materials Data on PrB2HF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309195.
The Materials Project. Materials Data on PrB2HF10 by Materials Project. United States. doi:10.17188/1309195.
The Materials Project. 2020. "Materials Data on PrB2HF10 by Materials Project". United States. doi:10.17188/1309195. https://www.osti.gov/servlets/purl/1309195. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1309195,
title = {Materials Data on PrB2HF10 by Materials Project},
author = {The Materials Project},
abstractNote = {PrB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.27–2.60 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.46 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Pr3+ atoms.},
doi = {10.17188/1309195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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