Materials Data on NaAlSi3O8 by Materials Project

doi:10.17188/1287421

Title: Materials Data on NaAlSi3O8 by Materials Project

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Abstract

NaAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaAlSi3O8 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.89–2.71 Å. Al3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.26 Å. In the third Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.18–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-10-23

Other Number(s):: mp-721988

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; NaAlSi3O8; Al-Na-O-Si

OSTI Identifier:: 1287421

DOI:: https://doi.org/10.17188/1287421

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                    The Materials Project. Materials Data on NaAlSi3O8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1287421.

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                    The Materials Project. Materials Data on NaAlSi3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287421

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                    The Materials Project. 2019.  
"Materials Data on NaAlSi3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287421.  https://www.osti.gov/servlets/purl/1287421. Pub date:Wed Oct 23 00:00:00 EDT 2019

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@article{osti_1287421,

  title        = {Materials Data on NaAlSi3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaAlSi3O8 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.89–2.71 Å. Al3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.26 Å. In the third Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.18–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1287421},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1287421

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