Materials Data on Ca6Si3H2O13 by Materials Project

doi:10.17188/1267942

Title: Materials Data on Ca6Si3H2O13 by Materials Project

Abstract

Ca6Si3H2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.54 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.64 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to sevenmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-554539

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; Ca6Si3H2O13; Ca-H-O-Si

OSTI Identifier:: 1267942

DOI:: 10.17188/1267942

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                    The Materials Project. Materials Data on Ca6Si3H2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267942.

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                    The Materials Project. Materials Data on Ca6Si3H2O13 by Materials Project.  United States.  doi:10.17188/1267942.

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                    The Materials Project. 2020.  
"Materials Data on Ca6Si3H2O13 by Materials Project".  United States.  doi:10.17188/1267942.  https://www.osti.gov/servlets/purl/1267942. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1267942,

  title        = {Materials Data on Ca6Si3H2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca6Si3H2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.54 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.64 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ca2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one H1+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.},

  doi          = {10.17188/1267942},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)