Materials Data on CaB2(HO4)2 by Materials Project

doi:10.17188/1709270

Title: Materials Data on CaB2(HO4)2 by Materials Project

Abstract

CaB2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaB2(HO4)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1214282

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CaB2(HO4)2; B-Ca-H-O

OSTI Identifier:: 1709270

DOI:: 10.17188/1709270

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                    The Materials Project. Materials Data on CaB2(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709270.

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                    The Materials Project. Materials Data on CaB2(HO4)2 by Materials Project.  United States.  doi:10.17188/1709270.

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                    The Materials Project. 2020.  
"Materials Data on CaB2(HO4)2 by Materials Project".  United States.  doi:10.17188/1709270.  https://www.osti.gov/servlets/purl/1709270. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1709270,

  title        = {Materials Data on CaB2(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaB2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaB2(HO4)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom.},

  doi          = {10.17188/1709270},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)