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Title: Materials Data on CuTePb3CO10 by Materials Project

Abstract

CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. Inmore » the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1201121
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; CuTePb3CO10; C-Cu-O-Pb-Te
OSTI Identifier:
1652482
DOI:
https://doi.org/10.17188/1652482

Citation Formats

The Materials Project. Materials Data on CuTePb3CO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652482.
The Materials Project. Materials Data on CuTePb3CO10 by Materials Project. United States. doi:https://doi.org/10.17188/1652482
The Materials Project. 2020. "Materials Data on CuTePb3CO10 by Materials Project". United States. doi:https://doi.org/10.17188/1652482. https://www.osti.gov/servlets/purl/1652482. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652482,
title = {Materials Data on CuTePb3CO10 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.},
doi = {10.17188/1652482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}