Materials Data on SrPrVO4 by Materials Project

doi:10.17188/1751047

Title: Materials Data on SrPrVO4 by Materials Project

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Abstract

SrPrVO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.78 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent V3+ atoms to form distorted OSr2Pr2V2 octahedra that share corners with fourteen OSrPr4V octahedra, edges with two equivalent OSr2Pr2V2 octahedra, and faces with eight OSrPr4V octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one V3+ atom to form distorted OSrPr4V octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1217973

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; SrPrVO4; O-Pr-Sr-V

OSTI Identifier:: 1751047

DOI:: https://doi.org/10.17188/1751047

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                    The Materials Project. Materials Data on SrPrVO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751047.

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                    The Materials Project. Materials Data on SrPrVO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751047

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                    The Materials Project. 2020.  
"Materials Data on SrPrVO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751047.  https://www.osti.gov/servlets/purl/1751047. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1751047,

  title        = {Materials Data on SrPrVO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrPrVO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.78 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent V3+ atoms to form distorted OSr2Pr2V2 octahedra that share corners with fourteen OSrPr4V octahedra, edges with two equivalent OSr2Pr2V2 octahedra, and faces with eight OSrPr4V octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one V3+ atom to form distorted OSrPr4V octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one V3+ atom to form distorted OSr4PrV octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.},

  doi          = {10.17188/1751047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751047

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