Materials Data on GaCo(Mo3O20)2 by Materials Project

doi:10.17188/1676837

Title: Materials Data on GaCo(Mo3O20)2 by Materials Project

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Abstract

Co(MoO4)6GaO12(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules, one Co(MoO4)6 cluster, and one GaO12 cluster. In the Co(MoO4)6 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.68 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200291

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; GaCo(Mo3O20)2; Co-Ga-Mo-O

OSTI Identifier:: 1676837

DOI:: https://doi.org/10.17188/1676837

Citation Formats


                    The Materials Project. Materials Data on GaCo(Mo3O20)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676837.

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                    The Materials Project. Materials Data on GaCo(Mo3O20)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676837

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                    The Materials Project. 2020.  
"Materials Data on GaCo(Mo3O20)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676837.  https://www.osti.gov/servlets/purl/1676837. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1676837,

  title        = {Materials Data on GaCo(Mo3O20)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co(MoO4)6GaO12(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules, one Co(MoO4)6 cluster, and one GaO12 cluster. In the Co(MoO4)6 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.68 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the GaO12 cluster, Ga is bonded in a distorted linear geometry to six O atoms. There are two shorter (1.73 Å) and four longer (2.55 Å) Ga–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms.},

  doi          = {10.17188/1676837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676837

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