Materials Data on RbTiPO5 by Materials Project

doi:10.17188/1284842

Title: Materials Data on RbTiPO5 by Materials Project

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Abstract

RbTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.78–3.11 Å. In the second 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 2.84–3.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.77 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.61 Å) and one longer (1.68 Å) P–Omore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-695439

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; RbTiPO5; O-P-Rb-Ti

OSTI Identifier:: 1284842

DOI:: https://doi.org/10.17188/1284842

Citation Formats


                    The Materials Project. Materials Data on RbTiPO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284842.

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                    The Materials Project. Materials Data on RbTiPO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284842

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                    The Materials Project. 2020.  
"Materials Data on RbTiPO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284842.  https://www.osti.gov/servlets/purl/1284842. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1284842,

  title        = {Materials Data on RbTiPO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.78–3.11 Å. In the second 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 2.84–3.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.77 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.61 Å) and one longer (1.68 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Ti4+, and one O2- atom. The O–O bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ti4+ atoms.},

  doi          = {10.17188/1284842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284842

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