Materials Data on BPH9C2 by Materials Project

doi:10.17188/1291319

Title: Materials Data on BPH9C2 by Materials Project

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Abstract

BC2PH9 is gamma nitrogen structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BC2PH9 clusters. B3- is bonded to one P5+ and three H+0.56+ atoms to form distorted BPH3 tetrahedra that share corners with two CPH3 tetrahedra. The B–P bond length is 1.92 Å. All B–H bond lengths are 1.22 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the second C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to one B3- and two C+3.50- atoms. There are nine inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom.more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-758984

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-C-H-P; BPH9C2; crystal structure

OSTI Identifier:: 1291319

DOI:: https://doi.org/10.17188/1291319

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                    Materials Data on BPH9C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291319.

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                    Materials Data on BPH9C2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291319

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                    2020.  
"Materials Data on BPH9C2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291319.  https://www.osti.gov/servlets/purl/1291319. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1291319,

  title        = {Materials Data on BPH9C2 by Materials Project},

  
  abstractNote = {BC2PH9 is gamma nitrogen structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BC2PH9 clusters. B3- is bonded to one P5+ and three H+0.56+ atoms to form distorted BPH3 tetrahedra that share corners with two CPH3 tetrahedra. The B–P bond length is 1.92 Å. All B–H bond lengths are 1.22 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the second C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to one B3- and two C+3.50- atoms. There are nine inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom.},

  doi          = {10.17188/1291319},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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