Materials Data on V2MoS4 by Materials Project

doi:10.17188/1710997

Title: Materials Data on V2MoS4 by Materials Project

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Abstract

MoV2S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1216571

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; V2MoS4; Mo-S-V

OSTI Identifier:: 1710997

DOI:: https://doi.org/10.17188/1710997

Citation Formats


                    The Materials Project. Materials Data on V2MoS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710997.

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                    The Materials Project. Materials Data on V2MoS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710997

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                    The Materials Project. 2020.  
"Materials Data on V2MoS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710997.  https://www.osti.gov/servlets/purl/1710997. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1710997,

  title        = {Materials Data on V2MoS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoV2S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two V3+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V3+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V3+ and one Mo2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Mo2+ atoms.},

  doi          = {10.17188/1710997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1710997

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