Materials Data on Ba(CO2)2 by Materials Project

doi:10.17188/1680241

Title: Materials Data on Ba(CO2)2 by Materials Project

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Abstract

BaC2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1194021

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; Ba(CO2)2; Ba-C-O

OSTI Identifier:: 1680241

DOI:: https://doi.org/10.17188/1680241

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                    The Materials Project. Materials Data on Ba(CO2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680241.

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                    The Materials Project. Materials Data on Ba(CO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680241

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                    The Materials Project. 2019.  
"Materials Data on Ba(CO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680241.  https://www.osti.gov/servlets/purl/1680241. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1680241,

  title        = {Materials Data on Ba(CO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaC2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.},

  doi          = {10.17188/1680241},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680241

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