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Title: Materials Data on Te2Pb3(ClO3)2 by Materials Project

Abstract

Pb3Te2(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.05 Å. The Pb–Cl bond length is 3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.23–3.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. There are two shorter (3.32 Å) and one longer (3.33 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2-more » and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554952
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; Te2Pb3(ClO3)2; Cl-O-Pb-Te
OSTI Identifier:
1268275
DOI:
10.17188/1268275

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te2Pb3(ClO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268275.
Persson, Kristin, & Project, Materials. Materials Data on Te2Pb3(ClO3)2 by Materials Project. United States. doi:10.17188/1268275.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Te2Pb3(ClO3)2 by Materials Project". United States. doi:10.17188/1268275. https://www.osti.gov/servlets/purl/1268275. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268275,
title = {Materials Data on Te2Pb3(ClO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb3Te2(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.05 Å. The Pb–Cl bond length is 3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.23–3.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. There are two shorter (3.32 Å) and one longer (3.33 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.},
doi = {10.17188/1268275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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