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Title: Materials Data on BaH6C4O7 by Materials Project

Abstract

BaH6(CO2)3CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two formaldehyde molecules and one BaH6(CO2)3 ribbon oriented in the (1, 0, 1) direction. In the BaH6(CO2)3 ribbon, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore » H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723120
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; BaH6C4O7; Ba-C-H-O
OSTI Identifier:
1287594
DOI:
10.17188/1287594

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH6C4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287594.
Persson, Kristin, & Project, Materials. Materials Data on BaH6C4O7 by Materials Project. United States. doi:10.17188/1287594.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH6C4O7 by Materials Project". United States. doi:10.17188/1287594. https://www.osti.gov/servlets/purl/1287594. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1287594,
title = {Materials Data on BaH6C4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaH6(CO2)3CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two formaldehyde molecules and one BaH6(CO2)3 ribbon oriented in the (1, 0, 1) direction. In the BaH6(CO2)3 ribbon, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom.},
doi = {10.17188/1287594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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