Materials Data on B5PH4Cl by Materials Project

doi:10.17188/1291155

Title: Materials Data on B5PH4Cl by Materials Project

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Abstract

(BH)2B3PH2Cl is Brookite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules and eight B3PH2Cl clusters. In each B3PH2Cl cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to two P2- and one Cl1- atom. There are one shorter (2.13 Å) and one longer (2.14 Å) B–P bond lengths. The B–Cl bond length is 1.78 Å. In the second B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to two P2- and one Cl1- atom. Bothmore »« less

Authors:: The Materials Project

Publication Date:: 2014-07-08

Other Number(s):: mp-758806

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; B5PH4Cl; B-Cl-H-P

OSTI Identifier:: 1291155

DOI:: https://doi.org/10.17188/1291155

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                    The Materials Project. Materials Data on B5PH4Cl by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1291155.

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                    The Materials Project. Materials Data on B5PH4Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1291155

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                    The Materials Project. 2014.  
"Materials Data on B5PH4Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1291155.  https://www.osti.gov/servlets/purl/1291155. Pub date:Tue Jul 08 00:00:00 EDT 2014

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@article{osti_1291155,

  title        = {Materials Data on B5PH4Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BH)2B3PH2Cl is Brookite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules and eight B3PH2Cl clusters. In each B3PH2Cl cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to two P2- and one Cl1- atom. There are one shorter (2.13 Å) and one longer (2.14 Å) B–P bond lengths. The B–Cl bond length is 1.78 Å. In the second B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to two P2- and one Cl1- atom. Both B–P bond lengths are 2.13 Å. The B–Cl bond length is 1.79 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a distorted single-bond geometry to one P2- and one H atom. The B–P bond length is 2.02 Å. The B–H bond length is 1.19 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 4-coordinate geometry to four B+0.60+ and one P2- atom. The P–P bond length is 2.32 Å. In the second P2- site, P2- is bonded in a 4-coordinate geometry to four B+0.60+ and one P2- atom. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B+0.60+ atom. In the second H site, H is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+0.60+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+0.60+ atom.},

  doi          = {10.17188/1291155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291155

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