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Title: Materials Data on PrB2ClO4 by Materials Project

Abstract

PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120more » degrees geometry to one Pr3+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-556450
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; PrB2ClO4; B-Cl-O-Pr
OSTI Identifier:
1269358
DOI:
10.17188/1269358

Citation Formats

The Materials Project. Materials Data on PrB2ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269358.
The Materials Project. Materials Data on PrB2ClO4 by Materials Project. United States. doi:10.17188/1269358.
The Materials Project. 2020. "Materials Data on PrB2ClO4 by Materials Project". United States. doi:10.17188/1269358. https://www.osti.gov/servlets/purl/1269358. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269358,
title = {Materials Data on PrB2ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.},
doi = {10.17188/1269358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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