Materials Data on Cr3H24C8(NO5)2 by Materials Project

Abstract

Cr3O10(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.75 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.