Materials Data on Ce4B4Cl5 by Materials Project

doi:10.17188/1676561

Title: Materials Data on Ce4B4Cl5 by Materials Project

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Abstract

Ce4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four B and five Cl atoms. There are a spread of Ce–B bond distances ranging from 2.63–2.76 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–2.99 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four B and six Cl atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ce–B bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.69 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Ce and two equivalent B atoms. Both B–B bond lengths are 1.68 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Ce and three B atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to five Ce atoms. In the second Cl site, Cl is bonded in a square co-planar geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1213981

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; Ce4B4Cl5; B-Ce-Cl

OSTI Identifier:: 1676561

DOI:: https://doi.org/10.17188/1676561

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                    The Materials Project. Materials Data on Ce4B4Cl5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676561.

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                    The Materials Project. Materials Data on Ce4B4Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676561

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                    The Materials Project. 2019.  
"Materials Data on Ce4B4Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676561.  https://www.osti.gov/servlets/purl/1676561. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676561,

  title        = {Materials Data on Ce4B4Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four B and five Cl atoms. There are a spread of Ce–B bond distances ranging from 2.63–2.76 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–2.99 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four B and six Cl atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ce–B bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.69 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Ce and two equivalent B atoms. Both B–B bond lengths are 1.68 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Ce and three B atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to five Ce atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to four equivalent Ce atoms. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ce atoms.},

  doi          = {10.17188/1676561},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676561

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