Materials Data on Na3PH12CO11 by Materials Project

doi:10.17188/1302661

Title: Materials Data on Na3PH12CO11 by Materials Project

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Abstract

Na3CPH12O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3CPH12O11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.19 Å. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.47 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-774757

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; Na3PH12CO11; C-H-Na-O-P

OSTI Identifier:: 1302661

DOI:: https://doi.org/10.17188/1302661

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                    The Materials Project. Materials Data on Na3PH12CO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302661.

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                    The Materials Project. Materials Data on Na3PH12CO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302661

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                    The Materials Project. 2020.  
"Materials Data on Na3PH12CO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302661.  https://www.osti.gov/servlets/purl/1302661. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1302661,

  title        = {Materials Data on Na3PH12CO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CPH12O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3CPH12O11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.19 Å. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.47 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom.},

  doi          = {10.17188/1302661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1302661

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