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Title: Materials Data on B5PH4Cl by Materials Project

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 » 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.« less

Authors:
Publication Date:
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

Citation Formats

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