Materials Data on RbPO3 by Materials Project

doi:10.17188/1731925

Title: Materials Data on RbPO3 by Materials Project

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Abstract

RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1179733

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; RbPO3; O-P-Rb

OSTI Identifier:: 1731925

DOI:: https://doi.org/10.17188/1731925

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                    The Materials Project. Materials Data on RbPO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731925.

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                    The Materials Project. Materials Data on RbPO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731925

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                    The Materials Project. 2020.  
"Materials Data on RbPO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731925.  https://www.osti.gov/servlets/purl/1731925. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1731925,

  title        = {Materials Data on RbPO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one O2- atom. The O–O bond length is 1.26 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one O2- atom. The O–O bond length is 2.58 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two O2- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom.},

  doi          = {10.17188/1731925},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1731925

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