Materials Data on KVPO6 by Materials Project

doi:10.17188/1677734

Title: Materials Data on KVPO6 by Materials Project

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Abstract

KVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.08 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one V atom. In the third O site, O is bonded in a 3-coordinate geometry to one K and two equivalent V atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1211800

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; KVPO6; K-O-P-V

OSTI Identifier:: 1677734

DOI:: https://doi.org/10.17188/1677734

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                    The Materials Project. Materials Data on KVPO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677734.

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                    The Materials Project. Materials Data on KVPO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677734

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                    The Materials Project. 2020.  
"Materials Data on KVPO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677734.  https://www.osti.gov/servlets/purl/1677734. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1677734,

  title        = {Materials Data on KVPO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.08 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one V atom. In the third O site, O is bonded in a 3-coordinate geometry to one K and two equivalent V atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.},

  doi          = {10.17188/1677734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677734

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