Materials Data on CaC2O5 by Materials Project

doi:10.17188/1674908

Title: Materials Data on CaC2O5 by Materials Project

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Abstract

CaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.60 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1214028

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; CaC2O5; C-Ca-O

OSTI Identifier:: 1674908

DOI:: https://doi.org/10.17188/1674908

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                    The Materials Project. Materials Data on CaC2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674908.

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                    The Materials Project. Materials Data on CaC2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674908

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                    The Materials Project. 2020.  
"Materials Data on CaC2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674908.  https://www.osti.gov/servlets/purl/1674908. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1674908,

  title        = {Materials Data on CaC2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.60 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.},

  doi          = {10.17188/1674908},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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