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Title: Materials Data on Cu3BiTe2ClO8 by Materials Project

Abstract

Cu3Bi(TeO3)2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. The Cu–Cl bond length is 3.07 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the third O2- site, O2-more » is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-572778
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; Cu3BiTe2ClO8; Bi-Cl-Cu-O-Te
OSTI Identifier:
1276433
DOI:
10.17188/1276433

Citation Formats

The Materials Project. Materials Data on Cu3BiTe2ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276433.
The Materials Project. Materials Data on Cu3BiTe2ClO8 by Materials Project. United States. doi:10.17188/1276433.
The Materials Project. 2020. "Materials Data on Cu3BiTe2ClO8 by Materials Project". United States. doi:10.17188/1276433. https://www.osti.gov/servlets/purl/1276433. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1276433,
title = {Materials Data on Cu3BiTe2ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Bi(TeO3)2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. The Cu–Cl bond length is 3.07 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.},
doi = {10.17188/1276433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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