Materials Data on YbV4O8 by Materials Project

doi:10.17188/1287840

Title: Materials Data on YbV4O8 by Materials Project

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Abstract

YbV4O8 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-735715

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; YbV4O8; O-V-Yb

OSTI Identifier:: 1287840

DOI:: https://doi.org/10.17188/1287840

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                    The Materials Project. Materials Data on YbV4O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287840.

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                    The Materials Project. Materials Data on YbV4O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287840

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                    The Materials Project. 2020.  
"Materials Data on YbV4O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287840.  https://www.osti.gov/servlets/purl/1287840. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1287840,

  title        = {Materials Data on YbV4O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbV4O8 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of V–O bond distances ranging from 1.92–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the seventh O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids.},

  doi          = {10.17188/1287840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287840

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Materials Data on YbV4O8 by Materials Project

Dataset The Materials Project

YbV4O8 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms tomore »« less
Materials Data on YbV4O8 by Materials Project

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YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Yb–O bond distances ranging from 2.26–2.50 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bondedmore »« less
Materials Data on YbV4O8 by Materials Project

Dataset The Materials Project

YbV4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Yb2+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, edges with four VO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.24–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distortedmore »« less
Materials Data on YbV4O8 by Materials Project

Dataset The Materials Project

YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.96 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of V–O bond distances ranging from 1.81–2.02 Å. In the second V+3.50+ site, V+3.50+ is bondedmore »« less
Materials Data on YbV4O8 by Materials Project

Dataset The Materials Project

YbV4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.55 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture ofmore »« less

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