Materials Data on CeMoBrO4 by Materials Project

doi:10.17188/1753823

Title: Materials Data on CeMoBrO4 by Materials Project

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Abstract

CeMoO4Br crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CeMoO4Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.07 Å) and one longer (3.14 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Ce–Br bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1194116

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; CeMoBrO4; Br-Ce-Mo-O

OSTI Identifier:: 1753823

DOI:: https://doi.org/10.17188/1753823

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                    The Materials Project. Materials Data on CeMoBrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753823.

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                    The Materials Project. Materials Data on CeMoBrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753823

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                    The Materials Project. 2020.  
"Materials Data on CeMoBrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753823.  https://www.osti.gov/servlets/purl/1753823. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1753823,

  title        = {Materials Data on CeMoBrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeMoO4Br crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CeMoO4Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.07 Å) and one longer (3.14 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Ce–Br bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms.},

  doi          = {10.17188/1753823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753823

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