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DOE OSTI · 1291155

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. 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.

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36 MATERIALS SCIENCEB-Cl-H-PB5PH4Clcrystal structure

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2014-07-08. Materials Data on B5PH4Cl by Materials Project. https://doi.org/10.17188/1291155

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36 MATERIALS SCIENCE↗