Materials Data on CeB5H7NO15 by Materials Project

doi:10.17188/1675847

Title: Materials Data on CeB5H7NO15 by Materials Project

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Abstract

CeB5NH7O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.63 Å. N5+ is bonded in a trigonal planar geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198651

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; CeB5H7NO15; B-Ce-H-N-O

OSTI Identifier:: 1675847

DOI:: https://doi.org/10.17188/1675847

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                    The Materials Project. Materials Data on CeB5H7NO15 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675847.

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                    The Materials Project. Materials Data on CeB5H7NO15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675847

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                    The Materials Project. 2019.  
"Materials Data on CeB5H7NO15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675847.  https://www.osti.gov/servlets/purl/1675847. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675847,

  title        = {Materials Data on CeB5H7NO15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeB5NH7O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.63 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms.},

  doi          = {10.17188/1675847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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