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Title: Materials Data on BiH14C4N8Cl5O2 by Materials Project

Abstract

(C2N4H7O)2BiCl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ureidodiaminomethylium molecules and two BiCl5 ribbons oriented in the (1, 0, 0) direction. In each BiCl5 ribbon, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.56–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.

Publication Date:
Other Number(s):
mp-1204099
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; BiH14C4N8Cl5O2; Bi-C-Cl-H-N-O
OSTI Identifier:
1676995
DOI:
https://doi.org/10.17188/1676995

Citation Formats

The Materials Project. Materials Data on BiH14C4N8Cl5O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676995.
The Materials Project. Materials Data on BiH14C4N8Cl5O2 by Materials Project. United States. doi:https://doi.org/10.17188/1676995
The Materials Project. 2019. "Materials Data on BiH14C4N8Cl5O2 by Materials Project". United States. doi:https://doi.org/10.17188/1676995. https://www.osti.gov/servlets/purl/1676995. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676995,
title = {Materials Data on BiH14C4N8Cl5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {(C2N4H7O)2BiCl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ureidodiaminomethylium molecules and two BiCl5 ribbons oriented in the (1, 0, 0) direction. In each BiCl5 ribbon, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.56–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.},
doi = {10.17188/1676995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}