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Title: Materials Data on BiSeClO3 by Materials Project

Abstract

BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556378
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; BiSeClO3; Bi-Cl-O-Se
OSTI Identifier:
1269318
DOI:
10.17188/1269318

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BiSeClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269318.
Persson, Kristin, & Project, Materials. Materials Data on BiSeClO3 by Materials Project. United States. doi:10.17188/1269318.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BiSeClO3 by Materials Project". United States. doi:10.17188/1269318. https://www.osti.gov/servlets/purl/1269318. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1269318,
title = {Materials Data on BiSeClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.},
doi = {10.17188/1269318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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