DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TePb3Cl4O3 by Materials Project

Abstract

Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+more » atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196950
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; TePb3Cl4O3; Cl-O-Pb-Te
OSTI Identifier:
1746485
DOI:
https://doi.org/10.17188/1746485

Citation Formats

The Materials Project. Materials Data on TePb3Cl4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746485.
The Materials Project. Materials Data on TePb3Cl4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1746485
The Materials Project. 2020. "Materials Data on TePb3Cl4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1746485. https://www.osti.gov/servlets/purl/1746485. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746485,
title = {Materials Data on TePb3Cl4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.},
doi = {10.17188/1746485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}