Materials Data on K2RbPrV2O8 by Materials Project

doi:10.17188/1741854

Title: Materials Data on K2RbPrV2O8 by Materials Project

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Abstract

RbK2PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent PrO6 octahedra. There are six shorter (3.18 Å) and six longer (3.58 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.58 Å) and six longer (3.10 Å) K–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Pr–O bond lengths are 2.37 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1211736

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; K2RbPrV2O8; K-O-Pr-Rb-V

OSTI Identifier:: 1741854

DOI:: https://doi.org/10.17188/1741854

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                    The Materials Project. Materials Data on K2RbPrV2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741854.

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                    The Materials Project. Materials Data on K2RbPrV2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741854

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                    The Materials Project. 2020.  
"Materials Data on K2RbPrV2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741854.  https://www.osti.gov/servlets/purl/1741854. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1741854,

  title        = {Materials Data on K2RbPrV2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbK2PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent PrO6 octahedra. There are six shorter (3.18 Å) and six longer (3.58 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.58 Å) and six longer (3.10 Å) K–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Pr–O bond lengths are 2.37 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent K1+, one Pr3+, and one V5+ atom.},

  doi          = {10.17188/1741854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741854

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