Materials Data on Ca2SiO5 by Materials Project

doi:10.17188/1654780

Title: Materials Data on Ca2SiO5 by Materials Project

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Abstract

Ca2SiO5 crystallizes in the orthorhombic Pbca 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 a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1182212

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; Ca2SiO5; Ca-O-Si

OSTI Identifier:: 1654780

DOI:: https://doi.org/10.17188/1654780

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                    The Materials Project. Materials Data on Ca2SiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654780.

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                    The Materials Project. Materials Data on Ca2SiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654780

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                    The Materials Project. 2020.  
"Materials Data on Ca2SiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654780.  https://www.osti.gov/servlets/purl/1654780. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1654780,

  title        = {Materials Data on Ca2SiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2SiO5 crystallizes in the orthorhombic Pbca 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 a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ca and one Si atom.},

  doi          = {10.17188/1654780},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654780

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