Materials Data on BaV13O18 by Materials Project

doi:10.17188/1262860

Title: Materials Data on BaV13O18 by Materials Project

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Abstract

BaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are six shorter (3.14 Å) and six longer (3.24 Å) Ba–O bond lengths. There are three inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.07–2.24 Å. In the third V+2.62+ site, V+2.62+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-510249

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; BaV13O18; Ba-O-V

OSTI Identifier:: 1262860

DOI:: https://doi.org/10.17188/1262860

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                    The Materials Project. Materials Data on BaV13O18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262860.

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                    The Materials Project. Materials Data on BaV13O18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262860

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                    The Materials Project. 2020.  
"Materials Data on BaV13O18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262860.  https://www.osti.gov/servlets/purl/1262860. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262860,

  title        = {Materials Data on BaV13O18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are six shorter (3.14 Å) and six longer (3.24 Å) Ba–O bond lengths. There are three inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.07–2.24 Å. In the third V+2.62+ site, V+2.62+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent VO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All V–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms.},

  doi          = {10.17188/1262860},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262860

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