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DOE OSTI2020

Materials Data on Fe(SiP)4 by Materials Project

FeSi4P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.28 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted SiFeP3 tetrahedra that share corners with three equivalent SiP4 tetrahedra and corners with three equivalent SiFeP3 trigonal pyramids. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+3.25+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.26 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three P+3.25+ atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted corner-sharing SiFeP3 trigonal pyramids. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are four inequivalent P+3.25+ sites. In the first P+3.25+ site, P+3.25+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P+3.25+ site, P+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the third P+3.25+ site, P+3.25+ is bonded in a tetrahedral geometry to four Si4- atoms. In the fourth P+3.25+ site, P+3.25+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A [CoSiH 2 ] Silylene Synthon Provides Modular Access to Homo- and Heterobimetallic [Co=Si=M] (M = Co, Fe) Silicide Complexes

Base-stabilized [BP 3 iPr ](H) 2 CoSiH 2 (DMAP) (1, [BP 3 iPr ] = PhB(CH 2 P i Pr 2 ) 3 – ; DMAP = 4-dimethylaminopyridine) is a rare instance of a synthon for the simplest “parent” silylene complex (LM=SiH 2 ). Complex 1 was accessed in high yields via double Si–H bond activation in SiH 4 by [BP 3 iPr ]Co(DMAP), and in solution, it undergoes rapid exchange between bound and free DMAP by an associative mechanism (as determined by variable-temperature 1 H NMR dynamic studies). The DMAP ligand of 1 is readily displaced by metal-based fragments that bind silicon and cleave the Si–H bonds of the SiH 2 moiety to produce bimetallic [Co=Si=M] (M = Co, Fe) molecular silicides. Thus, treatment of 1 with 0.5 equiv of (LCo I ) 2 (μ-N 2 ) (L = a tripodal ligand) resulted in the spontaneous formation of [BP 3 iPr ](H) 2 Co=Si=Co(H) 2 L (L = [BP 2 tBu Pz], PhB(CH 2 P t Bu 2 ) 2 (pyrazolyl) - (3); Tp", HB(3,5-diisopropylpyrazolyl) 3 – (4)) with the concomitant release of DMAP. The symmetrical silicide [BP 3 iPr ](H) 2 Co=Si=Co(H) 2 [BP 3 iPr ] (5) was prepared by treatment of a mixture of 1 and [BP 3 iPr ]Co(DMAP) with 2 equiv of Ph 3 B, which in this case is required to sequester DMAP as the elimination product Ph 3 B-DMAP. A heterobimetallic silicide, [BP 3 iPr ](H) 2 Co=Si=Fe(H) 2 [SiP 3 iPr ] (7; [SiP 3 iPr ] = PhSi(CH 2 P i Pr 2 ) 3 ), was obtained via in situ KC 8 reduction of [SiP 3 iPr ]FeCl and subsequent addition of 1 and Ph 3 B. These transformations involving a metal–SiH 2 derivative demonstrate a fundamentally new type of reactivity for silylene complexes and provide a unique synthetic method for construction of molecular silicide complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗