Materials Data on CaAsH5O6 by Materials Project

doi:10.17188/1199921

Title: Materials Data on CaAsH5O6 by Materials Project

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Abstract

CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAsH5O6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second 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 third 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 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 0.98 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-24120

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; CaAsH5O6; As-Ca-H-O

OSTI Identifier:: 1199921

DOI:: https://doi.org/10.17188/1199921

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                    The Materials Project. Materials Data on CaAsH5O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199921.

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                    The Materials Project. Materials Data on CaAsH5O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199921

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                    The Materials Project. 2020.  
"Materials Data on CaAsH5O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199921.  https://www.osti.gov/servlets/purl/1199921. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199921,

  title        = {Materials Data on CaAsH5O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAsH5O6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second 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 third 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 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 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1199921},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199921

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