Materials Data on RbPrTiNbO6F by Materials Project

doi:10.17188/1717548

Title: Materials Data on RbPrTiNbO6F by Materials Project

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Abstract

RbPrTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Rb–O bond lengths. Pr3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of corner and face-sharing PrO10F2 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.65–2.75 Å. Both Pr–F bond lengths are 2.70 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.28 Å. Both Ti–F bond lengths are 1.99 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+more »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1219604

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; RbPrTiNbO6F; F-Nb-O-Pr-Rb-Ti

OSTI Identifier:: 1717548

DOI:: https://doi.org/10.17188/1717548

Citation Formats


                    The Materials Project. Materials Data on RbPrTiNbO6F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717548.

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                    The Materials Project. Materials Data on RbPrTiNbO6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1717548

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                    The Materials Project. 2020.  
"Materials Data on RbPrTiNbO6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1717548.  https://www.osti.gov/servlets/purl/1717548. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1717548,

  title        = {Materials Data on RbPrTiNbO6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbPrTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Rb–O bond lengths. Pr3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of corner and face-sharing PrO10F2 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.65–2.75 Å. Both Pr–F bond lengths are 2.70 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.28 Å. Both Ti–F bond lengths are 1.99 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1717548},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1717548

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