Materials Data on Rb3P11 by Materials Project

doi:10.17188/1282405

Title: Materials Data on Rb3P11 by Materials Project

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Abstract

Rb3P11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb3P11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.66–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.28–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent P+0.27- atoms. All Rb–P bond lengths are 3.20 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. There are one shorter (2.26 Å) and three longer (2.42 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. The P–P bond length is 2.24 Å. In the third P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 tetrahedra. All P–P bond lengths are 2.47 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Fri Oct 25 00:00:00 EDT 2013

Other Number(s):: mp-673817

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; Rb3P11; P-Rb

OSTI Identifier:: 1282405

DOI:: https://doi.org/10.17188/1282405

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                    The Materials Project. Materials Data on Rb3P11 by Materials Project.  United States: N. p., 2013. 
        Web.  doi:10.17188/1282405.

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                    The Materials Project. Materials Data on Rb3P11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282405

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                    The Materials Project. 2013.  
"Materials Data on Rb3P11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282405.  https://www.osti.gov/servlets/purl/1282405. Pub date:Fri Oct 25 00:00:00 EDT 2013

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@article{osti_1282405,

  title        = {Materials Data on Rb3P11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3P11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb3P11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.66–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.28–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent P+0.27- atoms. All Rb–P bond lengths are 3.20 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. There are one shorter (2.26 Å) and three longer (2.42 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. The P–P bond length is 2.24 Å. In the third P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 tetrahedra. All P–P bond lengths are 2.47 Å. In the fourth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent P+0.27- atoms. All P–P bond lengths are 2.43 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent P+0.27- atoms. In the sixth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. The P–P bond length is 2.22 Å. In the seventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. All P–P bond lengths are 2.50 Å. In the eighth P+0.27- site, P+0.27- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P+0.27- atoms. In the ninth P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. There are one shorter (2.16 Å) and three longer (2.69 Å) P–P bond lengths. In the tenth P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. All P–P bond lengths are 2.61 Å. In the eleventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to one Rb1+ and six P+0.27- atoms.},

  doi          = {10.17188/1282405},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Oct 25 00:00:00 EDT 2013},

  month        = {Fri Oct 25 00:00:00 EDT 2013}

}

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DOI: https://doi.org/10.17188/1282405

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