Materials Data on Ga40Mo8C by Materials Project

doi:10.17188/1704613

Title: Materials Data on Ga40Mo8C by Materials Project

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Abstract

Mo8Ga40C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are three shorter (2.57 Å) and six longer (2.62 Å) Mo–Ga bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1196543

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; Ga40Mo8C; C-Ga-Mo

OSTI Identifier:: 1704613

DOI:: https://doi.org/10.17188/1704613

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                    The Materials Project. Materials Data on Ga40Mo8C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1704613.

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                    The Materials Project. Materials Data on Ga40Mo8C by Materials Project.  United States.  doi:https://doi.org/10.17188/1704613

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                    The Materials Project. 2020.  
"Materials Data on Ga40Mo8C by Materials Project".  United States.  doi:https://doi.org/10.17188/1704613.  https://www.osti.gov/servlets/purl/1704613. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1704613,

  title        = {Materials Data on Ga40Mo8C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo8Ga40C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are three shorter (2.57 Å) and six longer (2.62 Å) Mo–Ga bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Mo and one C atom. The Ga–C bond length is 2.43 Å. C is bonded in an octahedral geometry to six equivalent Ga atoms.},

  doi          = {10.17188/1704613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1704613

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