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Title: Materials Data on BaH2(CO2)4 by Materials Project

Abstract

BaH2(CO2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH2(CO2)4 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Ba–H bond lengths are 3.07 Å. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to one Ba2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalentmore » Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214914
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaH2(CO2)4; Ba-C-H-O
OSTI Identifier:
1744225
DOI:
https://doi.org/10.17188/1744225

Citation Formats

The Materials Project. Materials Data on BaH2(CO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744225.
The Materials Project. Materials Data on BaH2(CO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1744225
The Materials Project. 2020. "Materials Data on BaH2(CO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1744225. https://www.osti.gov/servlets/purl/1744225. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744225,
title = {Materials Data on BaH2(CO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH2(CO2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH2(CO2)4 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Ba–H bond lengths are 3.07 Å. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to one Ba2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.},
doi = {10.17188/1744225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}