Materials Data on Mo3C8Se13N2 by Materials Project

doi:10.17188/1676696

Title: Materials Data on Mo3C8Se13N2 by Materials Project

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Abstract

Mo3C8N2Se13 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mo3C8N2Se13 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.65 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 2.24 Å. N3- is bonded in a 3-coordinate geometry to three C+1.75+ and one Se2- atom. The N–Semore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1180460

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; Mo3C8Se13N2; C-Mo-N-Se

OSTI Identifier:: 1676696

DOI:: https://doi.org/10.17188/1676696

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                    The Materials Project. Materials Data on Mo3C8Se13N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676696.

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                    The Materials Project. Materials Data on Mo3C8Se13N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676696

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                    The Materials Project. 2020.  
"Materials Data on Mo3C8Se13N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676696.  https://www.osti.gov/servlets/purl/1676696. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676696,

  title        = {Materials Data on Mo3C8Se13N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo3C8N2Se13 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mo3C8N2Se13 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.65 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 2.24 Å. N3- is bonded in a 3-coordinate geometry to three C+1.75+ and one Se2- atom. The N–Se bond length is 3.69 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo6+, two equivalent C+1.75+, and one Se2- atom. The Se–Se bond length is 2.32 Å. In the second Se2- site, Se2- is bonded in a 12-coordinate geometry to three Mo6+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo6+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 8-coordinate geometry to two equivalent Mo6+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mo6+, one N3-, and one Se2- atom. The Se–Se bond length is 2.26 Å. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom.},

  doi          = {10.17188/1676696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676696

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