Materials Data on Mo2RuSe4 by Materials Project

doi:10.17188/1282712

Title: Materials Data on Mo2RuSe4 by Materials Project

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Abstract

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.69 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.65 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramidsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-675462

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; Mo2RuSe4; Mo-Ru-Se

OSTI Identifier:: 1282712

DOI:: https://doi.org/10.17188/1282712

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                    The Materials Project. Materials Data on Mo2RuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282712.

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                    The Materials Project. Materials Data on Mo2RuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282712

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                    The Materials Project. 2020.  
"Materials Data on Mo2RuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282712.  https://www.osti.gov/servlets/purl/1282712. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282712,

  title        = {Materials Data on Mo2RuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.69 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.65 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.66 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.67 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.50–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.},

  doi          = {10.17188/1282712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1282712

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