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Title: Materials Data on Pr3Si2Cl3O7 by Materials Project

Abstract

Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. Theremore » are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and two Si4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559391
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; Pr3Si2Cl3O7; Cl-O-Pr-Si
OSTI Identifier:
1270840
DOI:
10.17188/1270840

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr3Si2Cl3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270840.
Persson, Kristin, & Project, Materials. Materials Data on Pr3Si2Cl3O7 by Materials Project. United States. doi:10.17188/1270840.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr3Si2Cl3O7 by Materials Project". United States. doi:10.17188/1270840. https://www.osti.gov/servlets/purl/1270840. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270840,
title = {Materials Data on Pr3Si2Cl3O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and two Si4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.},
doi = {10.17188/1270840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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