Materials Data on Ca3SiO by Materials Project

doi:10.17188/1677327

Title: Materials Data on Ca3SiO by Materials Project

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Abstract

Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183521

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; Ca3SiO; Ca-O-Si

OSTI Identifier:: 1677327

DOI:: https://doi.org/10.17188/1677327

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                    The Materials Project. Materials Data on Ca3SiO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677327.

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                    The Materials Project. Materials Data on Ca3SiO by Materials Project.  United States.  doi:https://doi.org/10.17188/1677327

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                    The Materials Project. 2020.  
"Materials Data on Ca3SiO by Materials Project".  United States.  doi:https://doi.org/10.17188/1677327.  https://www.osti.gov/servlets/purl/1677327. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677327,

  title        = {Materials Data on Ca3SiO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.},

  doi          = {10.17188/1677327},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677327

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