Materials Data on Ca3(HO3)2 by Materials Project

doi:10.17188/1282640

Title: Materials Data on Ca3(HO3)2 by Materials Project

Abstract

Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.

Publication Date:: 2020-07-20

Other Number(s):: mp-675266

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; Ca3(HO3)2; Ca-H-O

OSTI Identifier:: 1282640

DOI:: https://doi.org/10.17188/1282640

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                    The Materials Project. Materials Data on Ca3(HO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282640.

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                    The Materials Project. Materials Data on Ca3(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282640

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                    The Materials Project. 2020.  
"Materials Data on Ca3(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282640.  https://www.osti.gov/servlets/purl/1282640. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1282640,

  title        = {Materials Data on Ca3(HO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.},

  doi          = {10.17188/1282640},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

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)