Materials Data on B5PH4Cl by Materials Project

doi:10.17188/1291155

Title: Materials Data on B5PH4Cl by Materials Project

Dataset
Other Related Research

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

Publication Date:: 2014-07-08

Other Number(s):: mp-758806

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-Cl-H-P; B5PH4Cl; crystal structure

OSTI Identifier:: 1291155

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

Citation Formats


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

Copy to clipboard


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

Copy to clipboard


                    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

Copy to clipboard


                    
@article{osti_1291155,

  title        = {Materials Data on B5PH4Cl by 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}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.
Materials Data on As by Materials Project

Dataset

As is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. As is bonded to six equivalent As atoms to form a mixture of edge and corner-sharing AsAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–As bond lengths are 2.74 Å.
Materials Data on As by Materials Project

Dataset

As is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction. As is bonded in a 3-coordinate geometry to three equivalent As atoms. All As–As bond lengths are 2.56 Å.
Materials Data on Be by Materials Project

Dataset

Be is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Be atoms. All Be–Be bond lengths are 2.17 Å.
Materials Data on NO by Materials Project

Dataset

NO is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.17 Å. O is bonded in a single-bond geometry to one N atom.

Similar Records