Materials Data on KVSO7 by Materials Project

doi:10.17188/1680447

Title: Materials Data on KVSO7 by Materials Project

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Abstract

KVSO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.15 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.64–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1211707

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; KVSO7; K-O-S-V

OSTI Identifier:: 1680447

DOI:: https://doi.org/10.17188/1680447

Citation Formats


                    The Materials Project. Materials Data on KVSO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680447.

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                    The Materials Project. Materials Data on KVSO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680447

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                    The Materials Project. 2019.  
"Materials Data on KVSO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680447.  https://www.osti.gov/servlets/purl/1680447. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1680447,

  title        = {Materials Data on KVSO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KVSO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.15 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.64–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one V atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom.},

  doi          = {10.17188/1680447},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680447

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