Materials Data on Lu3ScV4O12 by Materials Project

doi:10.17188/1689134

Title: Materials Data on Lu3ScV4O12 by Materials Project

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Abstract

Lu3ScV4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.71 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.73 Å. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of V–O bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222459

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; Lu3ScV4O12; Lu-O-Sc-V

OSTI Identifier:: 1689134

DOI:: https://doi.org/10.17188/1689134

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                    The Materials Project. Materials Data on Lu3ScV4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689134.

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                    The Materials Project. Materials Data on Lu3ScV4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689134

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                    The Materials Project. 2020.  
"Materials Data on Lu3ScV4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689134.  https://www.osti.gov/servlets/purl/1689134. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1689134,

  title        = {Materials Data on Lu3ScV4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu3ScV4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.71 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.73 Å. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids.},

  doi          = {10.17188/1689134},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1689134

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