Materials Data on PuB7IO14 by Materials Project

doi:10.17188/1685222

Title: Materials Data on PuB7IO14 by Materials Project

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Abstract

Pu(BO2)7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydriodic acid molecules and one Pu(BO2)7 framework. In the Pu(BO2)7 framework, Pu is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.05 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth Bmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1196747

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; PuB7IO14; B-I-O-Pu

OSTI Identifier:: 1685222

DOI:: https://doi.org/10.17188/1685222

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                    The Materials Project. Materials Data on PuB7IO14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685222.

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                    The Materials Project. Materials Data on PuB7IO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685222

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                    The Materials Project. 2020.  
"Materials Data on PuB7IO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685222.  https://www.osti.gov/servlets/purl/1685222. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1685222,

  title        = {Materials Data on PuB7IO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pu(BO2)7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydriodic acid molecules and one Pu(BO2)7 framework. In the Pu(BO2)7 framework, Pu is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.05 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Pu and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Pu atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Pu atom.},

  doi          = {10.17188/1685222},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1685222

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