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Title: Materials Data on PrBC by Materials Project

Abstract

PrBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.96–3.05 Å. There are a spread of Pr–C bond distances ranging from 2.56–2.95 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.73–3.03 Å. There are a spread of Pr–C bond distances ranging from 2.66–3.06 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to four B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.81–3.09 Å. There are a spread of Pr–C bond distances ranging from 2.56–3.04 Å. In the fourth Pr site, Pr is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Pr–B bond distances ranging from 2.68–3.04 Å. There are a spread of Pr–C bond distances ranging from 2.64–3.11 Å. In the fifth Pr site, Pr is bonded in amore » 2-coordinate geometry to six B and four C atoms. There are a spread of Pr–B bond distances ranging from 2.77–2.88 Å. There are a spread of Pr–C bond distances ranging from 2.74–2.77 Å. There are five inequivalent B sites. In the first B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. Both B–C bond lengths are 1.48 Å. In the second B site, B is bonded in a distorted single-bond geometry to six Pr and one C atom. The B–C bond length is 1.50 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to five Pr and one C atom. The B–C bond length is 1.49 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the third C site, C is bonded in a 1-coordinate geometry to five Pr and one B atom. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the fifth C site, C is bonded in a distorted octahedral geometry to five Pr and one B atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-570767
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; PrBC; B-C-Pr
OSTI Identifier:
1275896
DOI:
10.17188/1275896

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PrBC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275896.
Persson, Kristin, & Project, Materials. Materials Data on PrBC by Materials Project. United States. doi:10.17188/1275896.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PrBC by Materials Project". United States. doi:10.17188/1275896. https://www.osti.gov/servlets/purl/1275896. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1275896,
title = {Materials Data on PrBC by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PrBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.96–3.05 Å. There are a spread of Pr–C bond distances ranging from 2.56–2.95 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.73–3.03 Å. There are a spread of Pr–C bond distances ranging from 2.66–3.06 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to four B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.81–3.09 Å. There are a spread of Pr–C bond distances ranging from 2.56–3.04 Å. In the fourth Pr site, Pr is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Pr–B bond distances ranging from 2.68–3.04 Å. There are a spread of Pr–C bond distances ranging from 2.64–3.11 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Pr–B bond distances ranging from 2.77–2.88 Å. There are a spread of Pr–C bond distances ranging from 2.74–2.77 Å. There are five inequivalent B sites. In the first B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. Both B–C bond lengths are 1.48 Å. In the second B site, B is bonded in a distorted single-bond geometry to six Pr and one C atom. The B–C bond length is 1.50 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to five Pr and one C atom. The B–C bond length is 1.49 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the third C site, C is bonded in a 1-coordinate geometry to five Pr and one B atom. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the fifth C site, C is bonded in a distorted octahedral geometry to five Pr and one B atom.},
doi = {10.17188/1275896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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