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Title: Materials Data on Cu3BiSe2ClO8 by Materials Project

Abstract

Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn 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 co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 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 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+,more » one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505104
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; Cu3BiSe2ClO8; Bi-Cl-Cu-O-Se
OSTI Identifier:
1262259
DOI:
10.17188/1262259

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3BiSe2ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262259.
Persson, Kristin, & Project, Materials. Materials Data on Cu3BiSe2ClO8 by Materials Project. United States. doi:10.17188/1262259.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu3BiSe2ClO8 by Materials Project". United States. doi:10.17188/1262259. https://www.osti.gov/servlets/purl/1262259. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262259,
title = {Materials Data on Cu3BiSe2ClO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn 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 co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 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 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.},
doi = {10.17188/1262259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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