Materials Data on Ca2AlH10ClO8 by Materials Project

doi:10.17188/1284911

Title: Materials Data on Ca2AlH10ClO8 by Materials Project

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Abstract

(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 1.00 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-695927

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; Ca2AlH10ClO8; Al-Ca-Cl-H-O

OSTI Identifier:: 1284911

DOI:: https://doi.org/10.17188/1284911

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                    The Materials Project. Materials Data on Ca2AlH10ClO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284911.

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                    The Materials Project. Materials Data on Ca2AlH10ClO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284911

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                    The Materials Project. 2020.  
"Materials Data on Ca2AlH10ClO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284911.  https://www.osti.gov/servlets/purl/1284911. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1284911,

  title        = {Materials Data on Ca2AlH10ClO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 1.00 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.},

  doi          = {10.17188/1284911},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284911

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