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Title: Materials Data on PrBrCl2 by Materials Project

Abstract

PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distortedmore » trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219679
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; PrBrCl2; Br-Cl-Pr
OSTI Identifier:
1663521
DOI:
https://doi.org/10.17188/1663521

Citation Formats

The Materials Project. Materials Data on PrBrCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663521.
The Materials Project. Materials Data on PrBrCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1663521
The Materials Project. 2020. "Materials Data on PrBrCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1663521. https://www.osti.gov/servlets/purl/1663521. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1663521,
title = {Materials Data on PrBrCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.},
doi = {10.17188/1663521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}