Materials Data on Mo2SBr2 by Materials Project

doi:10.17188/1202167

Title: Materials Data on Mo2SBr2 by Materials Project

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Abstract

Mo2SBr2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mo2SBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing MoS3Br2 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. Both Mo–Br bond lengths are 2.64 Å. In the second Mo2+ site, Mo2+ is bonded to two S2- and three Br1- atoms to form a mixture of edge and corner-sharing MoS2Br3 square pyramids. There are one shorter (2.42 Å) and one longer (2.51 Å) Mo–S bond lengths. There are a spread of Mo–Br bond distances ranging from 2.64–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Mo2+ atoms. In the second Br1- site, Br1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-28037

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; Mo2SBr2; Br-Mo-S

OSTI Identifier:: 1202167

DOI:: https://doi.org/10.17188/1202167

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                    The Materials Project. Materials Data on Mo2SBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202167.

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                    The Materials Project. Materials Data on Mo2SBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202167

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                    The Materials Project. 2020.  
"Materials Data on Mo2SBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202167.  https://www.osti.gov/servlets/purl/1202167. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1202167,

  title        = {Materials Data on Mo2SBr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2SBr2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mo2SBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing MoS3Br2 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. Both Mo–Br bond lengths are 2.64 Å. In the second Mo2+ site, Mo2+ is bonded to two S2- and three Br1- atoms to form a mixture of edge and corner-sharing MoS2Br3 square pyramids. There are one shorter (2.42 Å) and one longer (2.51 Å) Mo–S bond lengths. There are a spread of Mo–Br bond distances ranging from 2.64–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms.},

  doi          = {10.17188/1202167},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202167

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